Cyclohexanone

Athanor · official

C₆H₁₀O · 98.14 g/mol

Also called ketohexamethylene, pimelic ketone

Solvents Rings

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Drawn from its SMILES with RDKit

WarningFlammable liquid and vapor · Harmful if inhaled

Names and identifiers

IUPAC name: cyclohexanone
Synonyms: ketohexamethylene, pimelic ketone, Ketohexamethylene
+ 37 more
Pimelic ketone, Sextone, Nadone, Anone, Anon, Hytrol O, Cyclohexanon, Hexanon, ketocyclohexane, Pimelin ketone, oxocyclohexane, Cicloesanone, Cykloheksanon, NCI-C55005, RCRA waste number U057, DTXSID6020359, EPA Pesticide Chemical Code 025902, 5QOR3YM052, NSC-5711, DTXCID00359, CHEBI:17854, RefChem:129639, 203-631-1, Hytrolo, Cyclic ketone, NSC 5711, MFCD00001625, cyclohexan-1-one, CHEMBL18850, Cyclohexanon [Dutch], Caswell No. 270, Cicloesanone [Italian], Cykloheksanon [Polish], CYH, CCRIS 5897, UNII-5QOR3YM052, CAS-108-94-1
Molecular formula: C₆H₁₀O
Empirical formula: C₆H₁₀O
Molecular weight: 98.14 g/mol
Exact mass: 98.07316
CAS number: 108-94-1
PubChem CID: 7967
Canonical SMILES: C1CCC(=O)CC1
Isomeric SMILES: C1CCC(=O)CC1
InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Water-white to pale-yellow liquid ...[6]
7 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Cyclohexanone appears as a colorless to pale yellow liquid with a pleasant odor. Less dense than water. Flash point 111 °F. Vapors heavier than air. Used to make nylon, as a chemical reaction medium, and as a solvent. [1] CAMEO Chemicals
– Liquid; CBI [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS OILY LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Water-white to pale-yellow liquid with a peppermint- or acetone-like odor. [4] Occupational Safety and Health Administration (OSHA)
– Water-white to pale-yellow liquid with a peppermint- or acetone-like odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
– WATER-WHITE TO PALE YELLOW LIQUID [6] Hazardous Substances Data Bank (HSDB)cites Sax, N.I. and R.J. Lewis, Sr. (eds.). Hawley's Condensed Chemical Dictionary. 11th ed. New York: Van Nostrand Reinhold Co., 1987., p. 336
–shown Water-white to pale-yellow liquid ... [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 97-140. Washington, D.C. U.S. Government Printing Office, 1997., p. 84
Odor: ... Peppermint- or acetone-like odor.[6]
Melting point: -45 °C (-49 °F)[5]
5 values
2 of 5 sources agree on it (most common value).
Value As written Source
−16 °C 3 °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.
−32.1 °C -32.1 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−45 °C -49 °F [4] Occupational Safety and Health Administration (OSHA)
−27.9 °C -27.9 °C [7] PAC Chemical Database, U.S. Department of Energy
−45 °Cshown -49 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 155.43 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
155.6 °C 312.1 °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.
156 °C 156 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
156 °C 312 °F [4] Occupational Safety and Health Administration (OSHA)
155.4 °Cshown 155.43 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
156 °C 312 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.9421 @25 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 0.945 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): 0.95 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.95 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.9421 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 0.95 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water, g/100ml at 20 °C: 8.7[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 50 to 100 mg/mL at 64 °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.
– 150 G/L IN WATER @ 10 °C; 50 G/L IN WATER @ 30 °C [6] Hazardous Substances Data Bank (HSDB)
–shown Solubility in water, g/100ml at 20 °C: 8.7 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 15% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 0.81[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– Log Kow= 0.81 [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. 23
–shown 0.81 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: Vapor pressure, Pa at 20 °C: 500[3]
4 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
5.2 mmHg 5.2 mmHg at 77 °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.
10 mmHg 10 mmHg at 101.7 °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.
3.8 mmHgshown Vapor pressure, Pa at 20 °C: 500 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
7.5 mmHg 7.5 [mm Hg] @36 °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: 44 °C (111 °F) (closed cup)[6]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
44 °C 111 °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.
44 °Cshown 111 °F (44 °C) (closed cup) [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-30
44 °C 44 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
63 °C 146 °F [4] Occupational Safety and Health Administration (OSHA)
44 °C 111 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 420 °C[3]
4 values
3 of 3 sources agree on it (most common value).
Value As written Source
420 °C 788 °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.
420 °C 420 °C [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-30
420 °C 788 °F [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-30
420 °Cshown 420 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 2.2 mPa.s (=cP) @ 25 °C[6]

Value	As written	Source
–	Cyclohexanone appears as a colorless to pale yellow liquid with a pleasant odor. Less dense than water. Flash point 111 °F. Vapors heavier than air. Used to make nylon, as a chemical reaction medium, and as a solvent.	[1] CAMEO Chemicals
–	Liquid; CBI	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS OILY LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Water-white to pale-yellow liquid with a peppermint- or acetone-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Water-white to pale-yellow liquid with a peppermint- or acetone-like odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–	WATER-WHITE TO PALE YELLOW LIQUID	[6] Hazardous Substances Data Bank (HSDB)cites Sax, N.I. and R.J. Lewis, Sr. (eds.). Hawley's Condensed Chemical Dictionary. 11th ed. New York: Van Nostrand Reinhold Co., 1987., p. 336
–shown	Water-white to pale-yellow liquid ...	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 97-140. Washington, D.C. U.S. Government Printing Office, 1997., p. 84

Value	As written	Source
−16 °C	3 °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.
−32.1 °C	-32.1 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−45 °C	-49 °F	[4] Occupational Safety and Health Administration (OSHA)
−27.9 °C	-27.9 °C	[7] PAC Chemical Database, U.S. Department of Energy
−45 °Cshown	-49 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
155.6 °C	312.1 °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.
156 °C	156 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
156 °C	312 °F	[4] Occupational Safety and Health Administration (OSHA)
155.4 °Cshown	155.43 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
156 °C	312 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.945 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): 0.95	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.95	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.9421 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.95	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	50 to 100 mg/mL at 64 °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.
–	150 G/L IN WATER @ 10 °C; 50 G/L IN WATER @ 30 °C	[6] Hazardous Substances Data Bank (HSDB)
–shown	Solubility in water, g/100ml at 20 °C: 8.7	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	15%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	Log Kow= 0.81	[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. 23
–shown	0.81	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
5.2 mmHg	5.2 mmHg at 77 °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.
10 mmHg	10 mmHg at 101.7 °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.
3.8 mmHgshown	Vapor pressure, Pa at 20 °C: 500	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
7.5 mmHg	7.5 [mm Hg] @36 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
44 °C	111 °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.
44 °Cshown	111 °F (44 °C) (closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-30
44 °C	44 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
63 °C	146 °F	[4] Occupational Safety and Health Administration (OSHA)
44 °C	111 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
420 °C	788 °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.
420 °C	420 °C	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-30
420 °C	788 °F	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-30
420 °Cshown	420 °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: 7
Rings: 1
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.83
H-bond donors: 0
H-bond acceptors: 1
Rotatable bonds: 0
TPSA (Å²): 17.1
Formal charge: 0
XLogP3: 0.8 PubChem
Complexity: 68 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

C73.43%
H10.27%
O16.30%

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: 1.52 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.41 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.01 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 98.15
log P ≤ 5 (Crippen): 1.52
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

Warning

Harmonized EU classification (CLP Annex VI). Source [8].

Flammable
Harmful or irritant

NFPA 704[6]

H226Flammable liquid and vapor
H332Harmful if inhaled

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, P501

View all classifications (2)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH226, H332
[9] European Chemicals Agency (ECHA) · 4,081 reports · DangerH302, H312, H315, H318, H332

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 50 ppm (200 mg/m³)[4]
PEL: TWA 50 ppm (200 mg/m3) See Appendix G[5]
REL-TWA (Time Weighted Average): 25 ppm (100 mg/m³)[4]
REL: TWA 25 ppm (100 mg/m3) [skin][5]
TLV: 20 ppm as TWA; 50 ppm as STEL; (skin); A3 (confirmed animal carcinogen with unknown relevance to humans).[3]
TLV-TWA (Time Weighted Average): 20 ppm [1990][4]

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.[3]
Keep containers closed; prohibit open flame. Store in cool and dark plane.[6]

Incompatibilities

Incompatible with oxidizing agents.[6]
Under controlled conditions, the explosive dimeric and trimeric acetone peroxide were produced. 2-Butanone and 3-pentanone gave shock and heat sensitive oily peroxides. Cyclopentanone reacts vigorously, giving a solid which soon produces a series of explosions if left in contact with the undiluted reaction liquor. Cyclohexanone gave oily, rather explosive peroxides.[6]
Oxidation of 4-methylcyclohexanone by addition of nitric acid at about 75 °C caused a detonation to occur. These conditions have been used previously to oxidize the corresponding alcohol, but although the ketone is apparently an intermediate in oxidation of the alcohol, the former requires a much higher temp to start and maintain the reaction.[6]
Oxidizers, nitric acid.[6]

Safety data sheets on the supplier’s page: Angene Chemical, ChemoSapiens, Sigma-Aldrich.

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.