Isoprene

Athanor · official

C₅H₈ · 68.12 g/mol

IUPAC name: 2-methylbuta-1,3-diene

Also called 2-methylbuta-1,3-diene, terpene unit

Lipids Natural products

Open in Athanor

Drawn from its SMILES with RDKit

DangerExtremely flammable liquid and vapor · Suspected of causing genetic defects · May cause cancer · Harmful to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 2-methylbuta-1,3-diene
Synonyms: 2-methylbuta-1,3-diene, terpene unit, 2-Methyl-1,3-butadiene
+ 35 more
2-Methylbuta-1,3-diene, Isopentadiene, 2-Methylbutadiene, 2-Methyldivinyl, 1,3-Butadiene, 2-methyl-, beta-Methylbivinyl, 3-Methyl-1,3-butadiene, DTXSID2020761, 0A62964IBU, NSC-9237, DTXCID20761, CHEBI:35194, NSC9237, Methyl bivinyl, RefChem:5919, 201-143-3, NATURAL RUBBER, isopreno, isoterpene, Isopren, Rubber, natural, .beta.-Methylbivinyl, CH2=C(CH3)CH=CH2, NSC 9237, Isoprene (Stabilized with TBC), MFCD00008600, RUBBER LATEX;RUBBERFUME, CCRIS 6253, HSDB 620, EINECS 201-143-3, UN1218, Caoutchouc, Elastomers, Ebonite, Heveaplus
Molecular formula: C₅H₈
Empirical formula: C₅H₈
Molecular weight: 68.12 g/mol
Exact mass: 68.06260
CAS number: 78-79-5
PubChem CID: 6557
Canonical SMILES: CC(=C)C=C
Isomeric SMILES: CC(=C)C=C
InChI: InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
InChIKey: RRHGJUQNOFWUDK-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless, watery liquid[4]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Isoprene, stabilized appears as a clear colorless liquid with a petroleum-like odor. Density 5.7 lb / gal. Flash point -65 °F. Boiling point 93 °F. May polymerize exothermically if heated or contaminated. If polymerization takes place inside a closed container, the container may rupture violently. Less dense than water and insoluble in water. Vapors heavier than air. [1] CAMEO Chemicals
– Liquid; Other Solid [2] EPA Chemical Data Reporting (CDR)
– VERY VOLATILE COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless volatile liquid [4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 785
–shown Colorless, watery liquid [4] Hazardous Substances Data Bank (HSDB)cites NOAA; CAMEO Chemicals. Database of Hazardous Materials. Isoprene (78-79-5). Natl Ocean Atmos Admin, Off Resp Rest; NOAA Ocean Serv. Available from, as of Feb 1, 2018: https://cameochemicals.noaa.gov/
– Amorphous when unstretched, but has oriented crystalline structure on stretching /Cured (unvulcanized)/ [4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 976
Odor: Petroleum-lke[4]
Melting point: -146.7 °C[5]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
−120 °C -184 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−146 °C -146 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−146.7 °Cshown -146.7 °C [5] PAC Chemical Database, U.S. Department of Energy
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Boiling point: 34 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
34 °C 93 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
34 °Cshown 34 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
34 °C 34 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy
Density: 0.906-0.916 g/cu cm @ 20 °C[4]
4 values
Only one source reports it.
Value As written Source
– 0.681 at 68 °F (USCG, 1999) - Less dense than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
0.906 to 0.916 g/mLshown 0.906-0.916 g/cu cm @ 20 °C [4] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA23 (1993) 231
– Relative density (water = 1): 0.7 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.679 @ 20°C [5] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, mg/l at 25 °C: 642 (very poor)[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 70.7 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– In water, 642 mg/L at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites McAuliffe C; J Phys Chem 70: 1267-75 (1966)
– Soluble in alcohol, ether, hydrocarbon solvents [4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 785
– Natural rubber is soluble in most aliphatic, aromatic, and chlorinated solvents, but its high molecular weight makes it difficult to dissolve. [4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V20 474 (1982)
– Raw rubber dissolves (or at least swells very strongly) in many organic liquids such as benzene, petroleum ether, crude petroleum, and carbon tetrachloride. In contrast, vulcanized rubber can only swell because the chemical cross-liking prevents dissolution. [4] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA23 (1993) 231
–shown Solubility in water, mg/l at 25 °C: 642 (very poor) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 2.30[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
– log Kow = 2.42 [4] Hazardous Substances Data Bank (HSDB)cites Chem Inspect Test Inst; Biodegradation and Bioaccumulation Data of Existing Chemicals Based on the CSCL Japan; Published by Japan Chemical Industry Ecology-Toxicology & Information Center. ISBN 4-89074-101-1. p. 2-3 (1992)
–shown 2.30 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: VP: 400 mmHg at 15.4 °C[4]
6 values
4 of 4 sources agree on it (most common value).
Value As written Source
400 mmHg 400 mmHg at 59.7 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
493 mmHg 493 mmHg at 68 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
400 mmHgshown VP: 400 mm Hg at 15.4 °C [4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2632
550 mmHg 550 mm Hg at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Zwolinski BJ, Wilhoit RC; Handbook of Vapor Pressures and Heats of Vaporization of Hydrocarbons and Related Compounds. API44-TRC101 College Station, TX: Thermodynamics Res Ctr p. 48 (1971)
400 mmHg Vapor pressure, kPa at 20 °C: 53.2 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
400 mmHg 400 [mm Hg] @550 °C [5] PAC Chemical Database, U.S. Department of Energy
Flash point: -54 °C (-65 °F) (Closed cup)[4]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
−54 °C -65 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−54 °Cshown -65 °F (-54 °C) (Closed cup) [4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-77
Autoignition temperature: 395 °C (743 °F)[4]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
395 °C 743 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
395 °Cshown 743 °F (395 °C) [4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-77
220 °C 220 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: Reported, but no value passed the checks.
The value and why
0.3 mm²/s at 20-25 °C (could not be read; source [3])
Refractive index: Index of refraction: 1.5195 at 20 °C (ribbed smoked sheets)[4]
3 values
Only one source reports it.
Value As written Source
–shown Index of refraction: 1.5195 at 20 °C /Ribbed smoked sheets/ [4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V20 474 (1982)
– Index of refraction: 1.5218 at 20 °C /Pale crepe/ [4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V20 474 (1982)
– Index of refraction: 1.52 /Cured (unvulcanized)/ [4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 976
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.

Value	As written	Source
–	Isoprene, stabilized appears as a clear colorless liquid with a petroleum-like odor. Density 5.7 lb / gal. Flash point -65 °F. Boiling point 93 °F. May polymerize exothermically if heated or contaminated. If polymerization takes place inside a closed container, the container may rupture violently. Less dense than water and insoluble in water. Vapors heavier than air.	[1] CAMEO Chemicals
–	Liquid; Other Solid	[2] EPA Chemical Data Reporting (CDR)
–	VERY VOLATILE COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless volatile liquid	[4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 785
–shown	Colorless, watery liquid	[4] Hazardous Substances Data Bank (HSDB)cites NOAA; CAMEO Chemicals. Database of Hazardous Materials. Isoprene (78-79-5). Natl Ocean Atmos Admin, Off Resp Rest; NOAA Ocean Serv. Available from, as of Feb 1, 2018: https://cameochemicals.noaa.gov/
–	Amorphous when unstretched, but has oriented crystalline structure on stretching /Cured (unvulcanized)/	[4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 976

Value	As written	Source
−120 °C	-184 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−146 °C	-146 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−146.7 °Cshown	-146.7 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
34 °C	93 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
34 °Cshown	34 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
34 °C	34 °C @760 [mm Hg]	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	0.681 at 68 °F (USCG, 1999) - Less dense than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
0.906 to 0.916 g/mLshown	0.906-0.916 g/cu cm @ 20 °C	[4] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA23 (1993) 231
–	Relative density (water = 1): 0.7	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.679 @ 20°C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	less than 1 mg/mL at 70.7 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	In water, 642 mg/L at 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites McAuliffe C; J Phys Chem 70: 1267-75 (1966)
–	Soluble in alcohol, ether, hydrocarbon solvents	[4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 785
–	Natural rubber is soluble in most aliphatic, aromatic, and chlorinated solvents, but its high molecular weight makes it difficult to dissolve.	[4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V20 474 (1982)
–	Raw rubber dissolves (or at least swells very strongly) in many organic liquids such as benzene, petroleum ether, crude petroleum, and carbon tetrachloride. In contrast, vulcanized rubber can only swell because the chemical cross-liking prevents dissolution.	[4] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA23 (1993) 231
–shown	Solubility in water, mg/l at 25 °C: 642 (very poor)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 2.42	[4] Hazardous Substances Data Bank (HSDB)cites Chem Inspect Test Inst; Biodegradation and Bioaccumulation Data of Existing Chemicals Based on the CSCL Japan; Published by Japan Chemical Industry Ecology-Toxicology & Information Center. ISBN 4-89074-101-1. p. 2-3 (1992)
–shown	2.30	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
400 mmHg	400 mmHg at 59.7 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
493 mmHg	493 mmHg at 68 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
400 mmHgshown	VP: 400 mm Hg at 15.4 °C	[4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2632
550 mmHg	550 mm Hg at 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites Zwolinski BJ, Wilhoit RC; Handbook of Vapor Pressures and Heats of Vaporization of Hydrocarbons and Related Compounds. API44-TRC101 College Station, TX: Thermodynamics Res Ctr p. 48 (1971)
400 mmHg	Vapor pressure, kPa at 20 °C: 53.2	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
400 mmHg	400 [mm Hg] @550 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−54 °C	-65 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−54 °Cshown	-65 °F (-54 °C) (Closed cup)	[4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-77

Value	As written	Source
395 °C	743 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
395 °Cshown	743 °F (395 °C)	[4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-77
220 °C	220 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–shown	Index of refraction: 1.5195 at 20 °C /Ribbed smoked sheets/	[4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V20 474 (1982)
–	Index of refraction: 1.5218 at 20 °C /Pale crepe/	[4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V20 474 (1982)
–	Index of refraction: 1.52 /Cured (unvulcanized)/	[4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 976

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 5
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.2
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 1
TPSA (Å²): 0
Formal charge: 0
XLogP3: 2.5 PubChem
Complexity: 51 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C88.16%
H11.84%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 1.75 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.3 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.03 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 68.12
log P ≤ 5 (Crippen): 1.75
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [6].

Flammable
Health hazard

NFPA 704[4]

H224Extremely flammable liquid and vapor
H341Suspected of causing genetic defects
H350May cause cancer
H412Harmful to aquatic life with long lasting effects

Precautionary statements: P203, P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P318, P370+P378, P403+P235, P405, P501

View all classifications (6)

[6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH224, H341, H350, H412
[7] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 2428) of reports.
[7] European Chemicals Agency (ECHA) · 2,428 reports · DangerH412
[7] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 33.8% (49 of 145) of reports.
[7] European Chemicals Agency (ECHA) · 145 reports · DangerH317, H334
[4] Hazardous Substances Data Bank (HSDB) · DangerH224, H341, H351, H401, H411

Exposure limits

MAK (Maximale Arbeitsplatz Konzentration): 8.5 mg/m[3]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[8]
Fresh air, rest. Refer for medical attention.[3]
Rinse skin with plenty of water or shower. Remove contaminated clothes. Refer for medical attention .[3]

Storage

Fireproof. Separated from combustible substances, reducing agents, strong oxidants, strong bases, strong acids, alcohols and acid chlorides. Cool. Keep in the dark. Well closed. Store only if stabilized. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.[3]
Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature 2 - 8 °C.[4]
Store in a cool, dry well-ventilated location. Outside or detached storage is preferred. Separate from oxidizing materials.[4]
... Before entering confined space where hexanol may be present, check to make sure that an explosive concentration does not exist. Isoprene must be stored to avoid contact with strong acids (such as chlorosulfonic, sulfuric, and nitric) since violent reactions occur. Store in tightly closed containers in a cool, well-ventillated area away from heat, flame and oxidizers. Sources of ignition, such as smoking and open flames, are prohibited where isoprene is handled, used or stored. Metal containers involving the transfer of 5 gallons or more of isoprene should be grounded and bonded.[4]

Incompatibilities

Mixing isoprene and chlorosulfonic acid in a closed container caused the temperature and pressure to increase.[4]
Mixing isoprene and 70% nitric acid in a closed container caused the temperature and pressure to increase.[4]
Mixing isoprene and oleum in a closed container caused the temperature and pressure to increase.[4]
Mixing isoprene and 96% sulfuric acid in a closed container caused the temperature and pressure to increase.[4]

Safety data sheets on the supplier’s page: AA BLOCKS, MP Biomedicals, Alfa Chemistry.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[10]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[14]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.