3-Methylcyclohexanol
Basic information
- CAS
591-23-1- Standard SMILES
CC1CCCC(O)C1- InChIKey
HTSABYAWKQAHBT-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Overview
3-Methylcyclohexanol is a member of cyclohexanols.
Names & identifiers
- Preferred name
- 3-Methylcyclohexanol
- IUPAC
- 3-methylcyclohexan-1-ol
- English name
- 3-Methylcyclohexanol
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
3-METHYLCYCLOHEXANOL591-23-13-methylcyclohexan-1-olm-MethylcyclohexanolCyclohexanol, 3-methyl-LLD7V459JMDTXSID80870642NSC-123022RefChem:94870DTXCID60818345209-709-1MFCD00001446
Show more names
NSC 1230223-methyl-cyclohexanom-methyl-cyclohexano3-Methylcyclohexanol,c&t
Cyclohexanol, m-methyl-3-methyl-cyclohexanoltrans-3-Methylcyclohexanolcis-3-Methylcyclohexan-1-olHexahydro-m-cresol3-Methylcyclohexanol (cis- and trans- mixture)24965-90-03-Methylhexalin
Database identifiers
- CAS
591-23-1- PubChem CID
- 11566
- DTXSID
DTXSID80870642- ChEBI
CHEBI:195740- EC Number
- 209-709-1
- Nikkaji
- J46.538K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 70.8
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesDensity
DensityRelative density (water = 1): 0.92
Flash Point62 °C c.c.
Boiling Point
162.00 to 164.00 °C. @ 760.00 mm Hg
174 °C
Melting Point-5.5 °C (cis-isomer)
Physical Description
Colorless viscous liquid; [ICSC] Clear light yellow liquid; [Sigma-Aldrich MSDS]
COLOURLESS VISCOUS LIQUID.
Autoignition Temperature295 °C
Physicochemical properties
- Melting point
- -74 °C · -74 °C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H332 (90.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P271, P304+P340, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclohexanol, 3-methyl-
Cyclohexanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire HazardsCombustible. Above 62 °C explosive vapour/air mixtures may be formed.
Hazards Summary
Intramuscular LD50 (mouse) = 1,000 mg/kg; [RTECS] A mild skin and eye irritant; High vapor concentrations may cause eye and upper respiratory tract irritation; [ICSC] May cause irritation; Targets the liver and kidney; [Sigma-Aldrich MSDS] See 4-Methylcyclohexanol.
Hazard Classes and CategoriesAcute Tox. 4 (90.7%)
Safety & protection
Fire FightingUse AFFF, alcohol-resistant foam, dry powder, carbon dioxide.
First Aid Measures
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing InformationCyclohexanol, 3-methyl-: ACTIVE
Applications
Uses3-Methylcyclohexanol is a cyclic secondary alcohol serves primarily as an intermediate in the synthesis of ketones, such as 3-methylcyclohexanone, a precursor for key compounds like isophorone. Its reactivity allows it to undergo transformations like oxidation, dehydration, and substitution, enabling the synthesis of diverse compounds.
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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