Ethyl acetate

Athanor · official

C₄H₈O₂ · 88.11 g/mol

Also called EtOAc, ethyl ethanoate, acetic ester

Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Causes serious eye irritation · May cause drowsiness or dizziness

Names and identifiers

IUPAC name: ethyl acetate
Synonyms: EtOAc, ethyl ethanoate, acetic ester
+ 37 more
Ethyl ethanoate, Acetic acid ethyl ester, Vinegar naphtha, Acetoxyethane, Acetic ether, Ethyl acetic ester, Acetic acid, ethyl ester, Acetidin, Ethylacetate, Essigester, Acetic ester, Aethylacetat, RCRA waste number U112, Ethylacetaat, Octan etylu, FEMA No. 2414, Etile (acetato di), Ethyle (acetate d'), Acetate d'ethyle, Acetato de etilo, Ethylester kyseliny octove, DTXSID1022001, Ethyl ester of acetic acid, Acetyl ester, CHEBI:27750, NSC-70930, EPA Pesticide Chemical Code 044003, AI3-00404, 76845O8NMZ, DTXCID602001, NSC70930, RefChem:6637, 205-500-4, Ethylacetat, 1-acetoxyethane, AcOEt, MFCD00009171
Molecular formula: C₄H₈O₂
Empirical formula: C₂H₄O
Molecular weight: 88.11 g/mol
Exact mass: 88.05243
CAS number: 141-78-6
PubChem CID: 8857
Canonical SMILES: CCOC(=O)C
Isomeric SMILES: CCOC(=O)C
InChI: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChIKey: XEKOWRVHYACXOJ-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Ethyl acetate appears as a clear colorless liquid with a fruity odor. Flash point 24 °F. Less dense than water. Vapors heavier than air. [1] CAMEO Chemicals
– Liquid; CBI; Other Solid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with an ether-like, fruity odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with an ether-like, fruity odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless liquid [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg
Odor: Fragrant odor[6]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– CHARACTERISTIC ETHER-LIKE ODOR REMINISCENT OF PINEAPPLE. [6] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 157
–shown Fragrant odor [6] Hazardous Substances Data Bank (HSDB)cites Sax, N.I. Dangerous Properties of Industrial Materials. 6th ed. New York, NY: Van Nostrand Reinhold, 1984., p. 1315
– Ether-like, fruity odor [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg
– Fruity with a brandy note [6] Hazardous Substances Data Bank (HSDB)cites Fahlbusch KG et al; Flavors and Fragrances. Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: 15 Jan 2003
Melting point: -83.6 °C (-118.5 °F, NTP 1992)[1]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
−83.6 °Cshown -118.5 °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.
−84 °C -84 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
47 °C 117 °F [4] Occupational Safety and Health Administration (OSHA)
−83.8 °C -83.8 °C [7] PAC Chemical Database, U.S. Department of Energy
−83 °C -117 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 77.11 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
77 °C 171 °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.
77 °C 77 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
77 °C 171 °F [4] Occupational Safety and Health Administration (OSHA)
77.1 °Cshown 77.11 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
77 °C 171 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.9003 @ 20°C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 0.902 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): 0.9 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.9 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.9003 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy
– 0.90 [5] The National Institute for Occupational Safety and Health (NIOSH)
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Solubility in water: Solubility in water, g/100ml at 20 °C: 8.7 (poor)[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 50 to 100 mg/mL at 70 °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, 8.0X10+4 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Banerjee S; Environ Sci Technol 18: 587-91 (1984)
– Very soluble in water (64 g/L at 25 °C) [6] Hazardous Substances Data Bank (HSDB)cites Wasik SP et al; Octanol/Water Partition Coefficients and Aqueous Solubilities of Organic Compounds p.66 NBS TR81-2406 (1981)
– For more Solubility (Complete) data for ETHYL ACETATE (6 total), please visit the HSDB record page. [6] Hazardous Substances Data Bank (HSDB)
–shown Solubility in water, g/100ml at 20 °C: 8.7 (poor) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– (77 °F): 10% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 0.73[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 0.73 [6] 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. 9
–shown 0.73 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: Vapor pressure, kPa at 20 °C: 10[3]
5 values
3 of 4 sources agree on it (most common value).
Value As written Source
73 mmHg 73 mmHg at 68 °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.
100 mmHg 100 mmHg at 81 °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.
93.2 mmHg 93.2 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, (1991)
75 mmHgshown Vapor pressure, kPa at 20 °C: 10 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
75 mmHg 75 [mm Hg] @20.399999999999999 °C [7] PAC Chemical Database, U.S. Department of Energy
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: -4 °C c.c.[3]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
−4 °C 24 °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.
−4 °Cshown -4 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−4 °C 24 °F [4] Occupational Safety and Health Administration (OSHA)
−4 °C 24 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 427 °C[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
427 °C 800 °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.
427 °Cshown 427 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Ethyl acetate appears as a clear colorless liquid with a fruity odor. Flash point 24 °F. Less dense than water. Vapors heavier than air.	[1] CAMEO Chemicals
–	Liquid; CBI; Other Solid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with an ether-like, fruity odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with an ether-like, fruity odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless liquid	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg

Value	As written	Source
–	CHARACTERISTIC ETHER-LIKE ODOR REMINISCENT OF PINEAPPLE.	[6] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 157
–shown	Fragrant odor	[6] Hazardous Substances Data Bank (HSDB)cites Sax, N.I. Dangerous Properties of Industrial Materials. 6th ed. New York, NY: Van Nostrand Reinhold, 1984., p. 1315
–	Ether-like, fruity odor	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg
–	Fruity with a brandy note	[6] Hazardous Substances Data Bank (HSDB)cites Fahlbusch KG et al; Flavors and Fragrances. Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: 15 Jan 2003

Value	As written	Source
−83.6 °Cshown	-118.5 °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.
−84 °C	-84 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
47 °C	117 °F	[4] Occupational Safety and Health Administration (OSHA)
−83.8 °C	-83.8 °C	[7] PAC Chemical Database, U.S. Department of Energy
−83 °C	-117 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
77 °C	171 °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.
77 °C	77 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
77 °C	171 °F	[4] Occupational Safety and Health Administration (OSHA)
77.1 °Cshown	77.11 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
77 °C	171 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.902 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): 0.9	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.9	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.9003 @ 20°C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.90	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	50 to 100 mg/mL at 70 °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, 8.0X10+4 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Banerjee S; Environ Sci Technol 18: 587-91 (1984)
–	Very soluble in water (64 g/L at 25 °C)	[6] Hazardous Substances Data Bank (HSDB)cites Wasik SP et al; Octanol/Water Partition Coefficients and Aqueous Solubilities of Organic Compounds p.66 NBS TR81-2406 (1981)
–	For more Solubility (Complete) data for ETHYL ACETATE (6 total), please visit the HSDB record page.	[6] Hazardous Substances Data Bank (HSDB)
–shown	Solubility in water, g/100ml at 20 °C: 8.7 (poor)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	(77 °F): 10%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = 0.73	[6] 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. 9
–shown	0.73	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
73 mmHg	73 mmHg at 68 °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.
100 mmHg	100 mmHg at 81 °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.
93.2 mmHg	93.2 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, (1991)
75 mmHgshown	Vapor pressure, kPa at 20 °C: 10	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
75 mmHg	75 [mm Hg] @20.399999999999999 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−4 °C	24 °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.
−4 °Cshown	-4 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−4 °C	24 °F	[4] Occupational Safety and Health Administration (OSHA)
−4 °C	24 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
427 °C	800 °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.
427 °Cshown	427 °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): 0.75
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 1 computed here · PubChem 2
TPSA (Å²): 26.3
Formal charge: 0
XLogP3: 0.7 PubChem
Complexity: 49 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

C54.53%
H9.15%
O36.32%

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: 0.57 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.68 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.76 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 88.11
log P ≤ 5 (Crippen): 0.57
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

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 [8].

Flammable
Harmful or irritant

NFPA 704[6]

H225Highly Flammable liquid and vapor
H319Causes serious eye irritation
H336May cause drowsiness or dizziness

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, P501

View all classifications (4)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H319, H336
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (3 of 5233) of reports.
[9] European Chemicals Agency (ECHA) · 5,233 reports · DangerH319, H336
[6] Hazardous Substances Data Bank (HSDB) · DangerH225, H319, H336

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 400 ppm (1400 mg/m³)[4]
PEL: TWA 400 ppm (1400 mg/m3)[5]
TLV: 400 ppm as TWA.[3]
TLV-TWA (Time Weighted Average): 400 ppm [1979][4]
IDLH: 2000 ppm ; Based on 10% of the lower explosive limit. (NIOSH, 2024)[1]
IDLH: 2000 ppm (Based on 10% of the lower explosive limit for safety considerations even though the relevant toxicological data indicated that irreversible health effects or impairment of escape existed only at higher concentrations.)[6]

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…[10]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Water flush promptly - If this chemical contacts the skin, flush the contaminated skin with water promptly. If this chemical penetrates the clothing, immediately remove the clothing and flush the skin with water promptly.[5]
Fresh air, rest. Refer for medical attention.[3]

Storage

Fireproof. Separated from strong oxidants, strong bases and strong acids.[3]
During transport: Stable during transport. Storage temperature: Ambient. Venting: Open (flame arrester) or pressure-vacuum.[6]
... Containers which are opened must be carefully resealed and kept upright to prevent leakage.[6]
On storage, it is slowly decomposed by water.[6]

Incompatibilities

... Can react vigorously with oxidizing materials ... Potentially explosive reaction with lithium tetrahydroaluminate. Ignites on contact with potassium teri-butoxide. Violent reaction with chlorosulfonic acid, (LiAIH2 + 2-chloromethyl furan), oleum.[6]
Incompatible with strong acids; strong alkalies; nitrates, strong oxidizers; chlorosulfonic acid; lithium aluminium hydride ...[6]
Nitrates, strong oxidizers, alkalis & acids.[6]
Nitrates; strong oxidizers, alkalis & acids[5]

Safety data sheets on the supplier’s page: abcr GmbH, VladaChem, LGC Standards.

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]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[6]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[7]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[8]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
[9]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[10]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[11]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[12]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[13]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[14]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[15]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[16]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.