1-Hexene

Athanor · official

C₆H₁₂ · 84.16 g/mol

IUPAC name: hex-1-ene

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · May be fatal if swallowed and enters airways · Causes serious eye irritation

Names and identifiers

IUPAC name: hex-1-ene
Synonyms: Hex-1-ene, Hexene-1, Butylethylene
+ 34 more
Hexylene, 1-n-Hexene, Butyl ethylene, Dialene 6, DTXSID4025402, B38ZZ8C206, NSC-74121, DTXCID105402, CHEBI:24579, alpha-hexene, RefChem:6720, 209-753-1, n-Hexene, NSC 74121, MFCD00009505, 1-Hexene, 97%, Linealene 6, Hexene, 1-, HSDB 1079, EINECS 209-753-1, UN2370, hexacarbene, UNII-B38ZZ8C206, AI3-28797, 5-hexene, Neodene 6 XHP, .ALPHA.-HEXENE, 1-HEXENE [HSDB], EC 209-753-1, SCHEMBL2137, SCHEMBL7784, SCHEMBL9039, 1-Hexene, >=99%, 1-Hexene, 98.5%
Molecular formula: C₆H₁₂
Empirical formula: CH₂
Molecular weight: 84.16 g/mol
Exact mass: 84.09390
CAS number: 592-41-6
PubChem CID: 11597
Canonical SMILES: CCCCC=C
Isomeric SMILES: CCCCC=C
InChI: InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
InChIKey: LIKMAJRDDDTEIG-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[5]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– 1-hexene appears as a clear colorless liquid with a petroleum like odor. Flash point -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium. [1] CAMEO Chemicals
– CBI; Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with a petroleum-like odor. [4] Occupational Safety and Health Administration (OSHA)
–shown Colorless liquid [5] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. 3rd ed. New York, NY: Van Nostrand Reinhold Co., 1996., p. 1109
Melting point: -139.9 °C[6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
−139.8 °C -219.6 °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.
−140 °C -140 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−139.8 °C -219.6 °F [4] Occupational Safety and Health Administration (OSHA)
−139.9 °Cshown -139.9 °C [6] PAC Chemical Database, U.S. Department of Energy
Boiling point: 63.5 °C (146.3 °F) at 760 mmHg (USCG, 1999)[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
63.5 °Cshown 146.3 °F at 760 mmHg (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.
63 °C 63 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
64.5 °C 64.5 °C @760 [mm Hg] [6] 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.
Density: 0.6732 @25 °C[6]
4 values
3 of 4 sources agree on it (most common value).
Value As written Source
– 0.673 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.
– Relative density (water = 1): 0.7 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.673 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.6732 @25 °C [6] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, g/100ml at 20 °C: 0.005[3]
2 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– In water, 50 mg/l at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth ed, Tucson,AZ: Univ Az, College of Pharmacy (1992)
–shown Solubility in water, g/100ml at 20 °C: 0.005 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 3.39[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow= 3.39 [5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 23
–shown 3.39 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 183.7 mmHg at 25 °C[5]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
183.7 mmHgshown 183.7 mm Hg at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
140 mmHg Vapor pressure, kPa at 20 °C: 18.7 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
183.7 mmHg 183.7 [mm Hg] @25 °C [6] PAC Chemical Database, U.S. Department of Energy
Flash point: -26 °C c.c.[3]
4 values
3 of 3 sources agree on it (most common value).
Value As written Source
−26 °C -15 °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.
< −7 °C BELOW 20 °F (BELOW -7 °C) (CLOSED CUP) [5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-58
−26 °Cshown -26 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−26 °C -15 °F [4] Occupational Safety and Health Administration (OSHA)
Autoignition temperature: 253 °C[3]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
272 °C 521 °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.
253 °C 487 °F (253 °C) [5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-58
253 °Cshown 253 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: Reported, but no value passed the checks.
The value and why
0.39 sq mm/s (could not be read; source [5])

Value	As written	Source
–	1-hexene appears as a clear colorless liquid with a petroleum like odor. Flash point -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium.	[1] CAMEO Chemicals
–	CBI; Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with a petroleum-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–shown	Colorless liquid	[5] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. 3rd ed. New York, NY: Van Nostrand Reinhold Co., 1996., p. 1109

Value	As written	Source
−139.8 °C	-219.6 °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.
−140 °C	-140 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−139.8 °C	-219.6 °F	[4] Occupational Safety and Health Administration (OSHA)
−139.9 °Cshown	-139.9 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
63.5 °Cshown	146.3 °F at 760 mmHg (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.
63 °C	63 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
64.5 °C	64.5 °C @760 [mm Hg]	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	0.673 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.
–	Relative density (water = 1): 0.7	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.673	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.6732 @25 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	In water, 50 mg/l at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth ed, Tucson,AZ: Univ Az, College of Pharmacy (1992)
–shown	Solubility in water, g/100ml at 20 °C: 0.005	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow= 3.39	[5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 23
–shown	3.39	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
183.7 mmHgshown	183.7 mm Hg at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
140 mmHg	Vapor pressure, kPa at 20 °C: 18.7	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
183.7 mmHg	183.7 [mm Hg] @25 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−26 °C	-15 °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.
< −7 °C	BELOW 20 °F (BELOW -7 °C) (CLOSED CUP)	[5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-58
−26 °Cshown	-26 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−26 °C	-15 °F	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
272 °C	521 °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.
253 °C	487 °F (253 °C)	[5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-58
253 °Cshown	253 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

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: 6
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.67
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 3
TPSA (Å²): 0
Formal charge: 0
XLogP3: 3.4 PubChem
Complexity: 29 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C85.63%
H14.37%

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: 2.36 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.65 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.08 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 84.16
log P ≤ 5 (Crippen): 2.36
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

Most widely reported: 317 company reports to ECHA. Source [7].

Flammable
Harmful or irritant
Health hazard

NFPA 704[5]

H225Highly Flammable liquid and vapor (97.5% of reports)
H304May be fatal if swallowed and enters airways (85.8% of reports)
H319Causes serious eye irritation (16.4% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P264+P265, P280, P301+P316, P303+P361+P353, P305+P351+P338, P331, P337+P317, P370+P378, P403+P235, P405, P501

Exposure limits

TLV: 50 ppm as TWA[3]
TLV-TWA (Time Weighted Average): 50 ppm [1999][4]

First aid

SKIN OR eyes: Wash exposed skin areas with soap and water; thoroughly flush eyes with water to remove any splashes; launder contaminated clothing before reuse. (USCG, 1999)[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.[3]
Remove contaminated clothes. Rinse skin with plenty of water or shower.[3]

Storage

Fireproof. Separated from oxidants. Cool. Store in an area without drain or sewer access.[3]

Incompatibilities

... CAN react vigorously WITH oxidizing materials.[5]

Safety data sheets on the supplier’s page: LGC Standards, TCI (Tokyo Chemical Industry), abcr GmbH.

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]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · 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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[11]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[12]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[13]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.