Methylcyclohexane

Athanor · official

C₇H₁₄ · 98.19 g/mol

Also called hexahydrotoluene

Reagents Rings Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · May be fatal if swallowed and enters airways · Causes skin irritation · May cause drowsiness or dizziness · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: methylcyclohexane
Synonyms: hexahydrotoluene, Hexahydrotoluene, Cyclohexylmethane
+ 36 more
Cyclohexane, methyl-, Toluene hexahydride, Sextone B, Hexahydroxytoluene, Toluene, hexahydro-, Metylocykloheksan, DTXSID0047749, H5WXT3SV31, NSC-9391, DTXCID4027733, CHEBI:165745, RefChem:6030, TOLUENE, HEXAHYDRO, 203-624-3, methyl cyclohexane, methyl-cyclohexane, NSC 9391, MFCD00001497, Metylocykloheksan [Polish], HSDB 98, UNII-H5WXT3SV31, EINECS 203-624-3, UN2296, methycyclohexane, AI3-18132, 2-methylcyclohexane, Methylcyclohexane, 99%, SCHEMBL802, EC 203-624-3, SCHEMBL2081, SCHEMBL5400, SCHEMBL42053, SCHEMBL42827, SCHEMBL43155, SCHEMBL54025, WLN: L6TJ A1
Molecular formula: C₇H₁₄
Empirical formula: CH₂
Molecular weight: 98.19 g/mol
Exact mass: 98.10955
CAS number: 108-87-2
PubChem CID: 7962
Canonical SMILES: CC1CCCCC1
Isomeric SMILES: CC1CCCCC1
InChI: InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKey: UAEPNZWRGJTJPN-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid.[6]
7 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Methylcyclohexane appears as a clear colorless liquid with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air. [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 faint, benzene-like odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with a faint, benzene-like odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
– COLORLESS LIQUID [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. 838
–shown Colorless liquid. [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 94-116. Washington, D.C.: U.S. Government Printing Office, June 1994., p. 204
Odor: Faint, benzene-like odor.[6]
Melting point: -126.7 °C[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−126.0 °C -194.8 °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.
−126.7 °Cshown -126.7 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−127 °C -196 °F [4] Occupational Safety and Health Administration (OSHA)
−126.4 °C -126.4 °C [7] PAC Chemical Database, U.S. Department of Energy
−127 °C -196 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 100.3 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
101.0 °C 213.8 °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.
101 °C 101 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
101 °C 214 °F [4] Occupational Safety and Health Administration (OSHA)
100.3 °Cshown 100.3 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
101 °C 214 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.77 @ 20°C[7]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
– 0.77 (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)
– 0.77 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.77 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy
– 0.77 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water: none[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– Insoluble (NIOSH, 2024) [1] CAMEO Chemicals
– 14.0 mg/l at 20 °C /water/ [6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data of Organic Chemicals. 2nd ed. New York, NY: Van Nostrand Reinhold Co., 1983., p. 842
– water solubility = 14.0 mg/l @ 25 °C [6] 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: none [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Insoluble [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: log Kow = 3.61[6]
Vapor pressure: 46 MM HG @ 25 °C[6]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
46 mmHgshown 46 MM HG @ 25 °C [6] 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.
43 mmHg Vapor pressure, kPa at 25 °C: 5.73 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
46 mmHg 46 [mm Hg] @25 °C [7] PAC Chemical Database, U.S. Department of Energy
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: -4 °C (25 °F)(Closed cup)[6]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
−4 °C 25 °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.
−4 °Cshown 25 °F (-4 °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. 325-68
−6 °C -6 °C o.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−4 °C 25 °F [4] Occupational Safety and Health Administration (OSHA)
−4 °C 25 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 250 °C (482 °F)[6]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
250 °C 482 °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.
250 °Cshown 482 °F (250 °C) [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-68
258 °C 258 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Methylcyclohexane appears as a clear colorless liquid with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air.	[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 faint, benzene-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with a faint, benzene-like odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–	COLORLESS LIQUID	[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. 838
–shown	Colorless liquid.	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 94-116. Washington, D.C.: U.S. Government Printing Office, June 1994., p. 204

Value	As written	Source
−126.0 °C	-194.8 °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.
−126.7 °Cshown	-126.7 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−127 °C	-196 °F	[4] Occupational Safety and Health Administration (OSHA)
−126.4 °C	-126.4 °C	[7] PAC Chemical Database, U.S. Department of Energy
−127 °C	-196 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
101.0 °C	213.8 °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.
101 °C	101 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
101 °C	214 °F	[4] Occupational Safety and Health Administration (OSHA)
100.3 °Cshown	100.3 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
101 °C	214 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.77 (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)
–	0.77	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.77 @ 20°C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.77	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	Insoluble (NIOSH, 2024)	[1] CAMEO Chemicals
–	14.0 mg/l at 20 °C /water/	[6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data of Organic Chemicals. 2nd ed. New York, NY: Van Nostrand Reinhold Co., 1983., p. 842
–	water solubility = 14.0 mg/l @ 25 °C	[6] 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: none	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Insoluble	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
46 mmHgshown	46 MM HG @ 25 °C	[6] 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.
43 mmHg	Vapor pressure, kPa at 25 °C: 5.73	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
46 mmHg	46 [mm Hg] @25 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−4 °C	25 °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.
−4 °Cshown	25 °F (-4 °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. 325-68
−6 °C	-6 °C o.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−4 °C	25 °F	[4] Occupational Safety and Health Administration (OSHA)
−4 °C	25 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
250 °C	482 °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.
250 °Cshown	482 °F (250 °C)	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-68
258 °C	258 °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): 1
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 0
TPSA (Å²): 0
Formal charge: 0
XLogP3: 3.6 PubChem
Complexity: 42 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

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: 2.59 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.08 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.55 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 98.19
log P ≤ 5 (Crippen): 2.59
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 [8].

Flammable
Harmful or irritant
Health hazard
Environmental hazard

NFPA 704[6]

H225Highly Flammable liquid and vapor
H304May be fatal if swallowed and enters airways
H315Causes skin irritation
H336May cause drowsiness or dizziness
H411Toxic to aquatic life with long lasting effects

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

View all classifications (2)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H304, H315, H336, H411
[9] European Chemicals Agency (ECHA) · 1,536 reports · DangerH225, H304, H315, H336, H400, H410, H411

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 500 ppm (2000 mg/m³)[4]
PEL: TWA 500 ppm (2000 mg/m3) See Appendix G[5]
REL-TWA (Time Weighted Average): 400 ppm (1600 mg/m³)[4]
REL: TWA 400 ppm (1600 mg/m3)[5]
TLV: 400 ppm as TWA.[3]
TLV-TWA (Time Weighted Average): 400 ppm [1962][4]

First aid

Excerpt from NIOSH Pocket Guide for Methylcyclohexane: 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 promptly - If this chemical contacts the skin, promptly wash the contaminated skin with soap and water. If this chemical penetrates the clothing, promptly remove the clothing and wash the skin with soap and water. Get medical attention promptly. Breathing: Respiratory support - If a person breathes large amounts of[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 promptly - If this chemical contacts the skin, promptly wash the contaminated skin with soap and water. If this chemical penetrates the clothing, promptly remove the clothing and wash the skin with soap and water.[5]
Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.[3]

Storage

Fireproof. Separated from strong oxidants.[3]
Storage rooms should be bunded to prevent the spread of escaping liquid & electrical installations should be of flameproof type.[6]

Incompatibilities

Strong oxidizers[6]
Dangerous (disaster hazard); upon exposure to heat or flame, can react vigorously with oxidizing materials.[6]

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

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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[13]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[14]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[15]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.