Acetone

Athanor · official

C₃H₆O · 58.08 g/mol

IUPAC name: propan-2-one

Also called ketone body, propan-2-one, dimethyl ketone

Metabolites Solvents Functional groups

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: propan-2-one
Synonyms: ketone body, propan-2-one, dimethyl ketone
+ 37 more
2-propanone, propanone, Dimethyl ketone, Pyroacetic ether, Methyl ketone, Dimethylformaldehyde, beta-Ketopropane, Dimethylketal, Chevron acetone, Ketone propane, Aceton, Pyroacetic acid, Ketone, dimethyl, FEMA No. 3326, Dimethyl formaldehyde, RCRA waste number U002, Taimax, Caswell No. 004, DTXSID8021482, NSC-135802, AI3-01238, 1364PS73AF, DTXCID101482, CHEBI:15347, NSC135802, Acetone oil, RefChem:6608, CHEBI:51867, 200-662-2, dimethylketone, Aceton [German, Dutch, Polish], Ketone, dimethyl-, MFCD00008765, .beta.-Ketopropane, Acetone [NF], NSC 135802, Acetone-2-(1)(3)C
Molecular formula: C₃H₆O
Empirical formula: C₃H₆O
Molecular weight: 58.08 g/mol
Exact mass: 58.04186
CAS number: 67-64-1
PubChem CID: 180
Canonical SMILES: CC(=O)C
Isomeric SMILES: CC(=O)C
InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless volatile liquid[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Acetone appears as a clear colorless liquid with a sweetish odor. Flash point 0 °F. Less dense than water. Vapors are heavier than air. Used as a solvent in paint and nail polish removers. [1] CAMEO Chemicals
– Liquid; CBI [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with a fragrant, mint-like odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with a fragrant, mint-like odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless volatile liquid [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 9
Odor: Fruity odor[6]
Melting point: -94.9 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−94 °C -137 °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.
−95 °C -95 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−94 °C -137 °F [4] Occupational Safety and Health Administration (OSHA)
−94.9 °Cshown -94.9 °C [7] PAC Chemical Database, U.S. Department of Energy
−96 °C -140 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 56.05 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
56 °C 133 °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.
56 °C 56 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
56 °C 133 °F [4] Occupational Safety and Health Administration (OSHA)
56.0 °Cshown 56.05 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
56 °C 133 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.791 @ 20°C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 0.791 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): 0.8 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.791 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.791 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy
– 0.79 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water: miscible[3]
3 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– greater than or equal to 100 mg/mL at 72 °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.
–shown Solubility in water: miscible [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Miscible [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: -0.24[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = -0.24 [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. 6
–shown -0.24 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 20[6]
Vapor pressure: 180 [mmHg] @20 °C[7]
5 values
3 of 4 sources agree on it (most common value).
Value As written Source
180 mmHg 180 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.
270 mmHg 270 mmHg at 86 °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.
231 mmHg 231 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites PMID:7676461 Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)
180 mmHg Vapor pressure, kPa at 20 °C: 24 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
180 mmHgshown 180 [mm Hg] @20 °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: -16.99 °C (1.42 °F) - closed cup[6]
7 values
5 of 5 sources agree on it (most common value).
Value As written Source
−18 °C 0 °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.
−17.0 °Cshown -16.99 °C (1.42 °F) - closed cup [6] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for Acetone. Product Number: 270725, Version 4.10 (Revision Date 11/24/2014). Available from, as of January 5, 2015: https://www.sigmaaldrich.com/safety-center.html
−20 °C -4 °F (-20 °C) (Closed cup) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-10
−18 °C 0 °F (closed cup) [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 22
−18 °C -18 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−18 °C 0 °F [4] Occupational Safety and Health Administration (OSHA)
−18 °C 0 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 465 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
465 °C 869 °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.
465 °C 869 °F (465 °C) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-10
465 °Cshown 465 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 0.32 cP at 20 °C[6]
2 values
Only one source reports it.
Value As written Source
–shown 0.32 cP at 20 °C [6] Hazardous Substances Data Bank (HSDB)cites Howard HL; Acetone. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2015). New York, NY: John Wiley & Sons. Online Posting Date: Jan 14, 2011.
– 0.27 cP at 40 °C [6] Hazardous Substances Data Bank (HSDB)cites Howard HL; Acetone. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2015). New York, NY: John Wiley & Sons. Online Posting Date: Jan 14, 2011.
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.

Value	As written	Source
–	Acetone appears as a clear colorless liquid with a sweetish odor. Flash point 0 °F. Less dense than water. Vapors are heavier than air. Used as a solvent in paint and nail polish removers.	[1] CAMEO Chemicals
–	Liquid; CBI	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with a fragrant, mint-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with a fragrant, mint-like odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless volatile liquid	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 9

Value	As written	Source
−94 °C	-137 °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.
−95 °C	-95 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−94 °C	-137 °F	[4] Occupational Safety and Health Administration (OSHA)
−94.9 °Cshown	-94.9 °C	[7] PAC Chemical Database, U.S. Department of Energy
−96 °C	-140 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
56 °C	133 °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.
56 °C	56 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
56 °C	133 °F	[4] Occupational Safety and Health Administration (OSHA)
56.0 °Cshown	56.05 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
56 °C	133 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.791 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): 0.8	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.791	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.791 @ 20°C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.79	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	greater than or equal to 100 mg/mL at 72 °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.
–shown	Solubility in water: miscible	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Miscible	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = -0.24	[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. 6
–shown	-0.24	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
180 mmHg	180 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.
270 mmHg	270 mmHg at 86 °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.
231 mmHg	231 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites PMID:7676461 Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)
180 mmHg	Vapor pressure, kPa at 20 °C: 24	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
180 mmHgshown	180 [mm Hg] @20 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−18 °C	0 °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.
−17.0 °Cshown	-16.99 °C (1.42 °F) - closed cup	[6] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for Acetone. Product Number: 270725, Version 4.10 (Revision Date 11/24/2014). Available from, as of January 5, 2015: https://www.sigmaaldrich.com/safety-center.html
−20 °C	-4 °F (-20 °C) (Closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-10
−18 °C	0 °F (closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 22
−18 °C	-18 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−18 °C	0 °F	[4] Occupational Safety and Health Administration (OSHA)
−18 °C	0 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
465 °C	869 °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.
465 °C	869 °F (465 °C)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-10
465 °Cshown	465 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–shown	0.32 cP at 20 °C	[6] Hazardous Substances Data Bank (HSDB)cites Howard HL; Acetone. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2015). New York, NY: John Wiley & Sons. Online Posting Date: Jan 14, 2011.
–	0.27 cP at 40 °C	[6] Hazardous Substances Data Bank (HSDB)cites Howard HL; Acetone. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2015). New York, NY: John Wiley & Sons. Online Posting Date: Jan 14, 2011.

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: 4
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.67
H-bond donors: 0
H-bond acceptors: 1
Rotatable bonds: 0
TPSA (Å²): 17.1
Formal charge: 0
XLogP3: -0.1 PubChem
Complexity: 26 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C62.04%
H10.41%
O27.55%

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: 0.6 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.58 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.65 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 58.08
log P ≤ 5 (Crippen): 0.6
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 1

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% (2 of 5005) of reports.
[9] European Chemicals Agency (ECHA) · 5,005 reports · DangerH336
[6] Hazardous Substances Data Bank (HSDB) · DangerH225, H319, H336

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 1000 ppm (2400 mg/m³)[4]
PEL: TWA 1000 ppm (2400 mg/m3) See Appendix G[5]
REL-TWA (Time Weighted Average): 250 ppm (590 mg/m³)[4]
REL: TWA 250 ppm (590 mg/m3)[5]
TLV: 250 ppm as TWA; 500 ppm as STEL; BEI issued; A4 (not classifiable as a human carcinogen).[3]
IDLH: 2500 ppm ; Based on 10% of the lower explosive limit. (NIOSH, 2024)[1]

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: Soap wash immediately - If this chemical contacts the skin, immediately wash the contaminated skin with soap and water.[5]
Fresh air, rest. Refer for medical attention.[3]

Storage

Fireproof. Separated from : See Chemical Dangers. Store in an area without drain or sewer access.[3]
Conditions for safe storage, including any incompatibilities: 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. Storage class (TRGS 510): Flammable liquids[6]
Store acetone in closed containers, and keep away from heat, sparks, and flames.[6]
Acetone is stored in steel tanks[6]

Incompatibilities

Incompatible materials: Bases, Oxidizing agents, Reducing agents, Acetone reacts violently with phosphorous oxychloride.[6]
A mixture of acetone and chloroform in a residue bottle exploded. Since addition of chloroform to acetone in presence of a base will result in a highly exothermic reaction, it is thought that a base may have been in the bottle.[6]
Acetone may form explosive mixtures with chromic anhydride, chromyl chloride, hexachloromelamine, hydrogen peroxide, nitric acid and acetic acid, nitric acid and sulfuric acid, nitrosyl chloride, nitrosyl perchlorate, nitryl perchlorate, permonosulfuric acid, potassium tert-butoxide, thiodiglycol and hydrogen peroxide.[6]
An explosion occurred during an attempt to prepare bromoform from acetone by the haloform reaction.[6]

Safety data sheets on the supplier’s page: abcr GmbH, Sigma-Aldrich, Thermo Fisher Scientific.

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.