4-Methylcyclohexanol

C₇H₁₄OCAS 589-91-3114.19 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₇H₁₄O
Molar mass: 114.19 g/mol
Exact mass: 114.1045 Da
Density: 0.92 g/mL
Boiling point: 173 °C
Flash point: 70 °C (closed cup)
logP: 1.56Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.3% of notifiers
H312 Harmful in contact with skin93% of notifiers
H315 Causes skin irritation95.3% of notifiers
H319 Causes serious eye irritation93% of notifiers
H332 Harmful if inhaled97.7% of notifiers
H335 May cause respiratory irritation93% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

589-91-3

SMILES

CC1CCC(O)CC1

InChIKey

MQWCXKGKQLNYQG-UHFFFAOYSA-N

InChI

InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names

Cyclohexanol, 4-methyl-
1-Methyl-4-cyclohexanol
4-Methyl-1-cyclohexanol
4-Methylcyclohexyl alcohol
NSC 3714

Work with 4-Methylcyclohexanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

cis-4-Methylcyclohexanol7731-28-4Defined stereoisomer trans-4-Methylcyclohexanol7731-29-5Defined stereoisomer

Similar compounds

Cyclopropanol16545-68-960 % similar 1,4-Cyclohexanediol556-48-960 % similar 1,4-Dimethylcyclohexane589-90-260 % similar cis-1,4-Dimethylcyclohexane624-29-360 % similar trans-1,4-Cyclohexanediol6995-79-560 % similar 4-Isopropylcyclohexanol4621-04-952 % similar [1,1′-Bicyclohexyl]-4,4′-diol20601-38-150 % similar 3,5-Dimethylcyclohexanol5441-52-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cyclohexylmethanol100-49-2 3-Heptanone106-35-4 5-Methyl-2-hexanone110-12-3 2-Heptanone110-43-0 Heptanal111-71-7 4-Heptanone123-19-3 1-Ethylcyclopentanol1462-96-0 2,3-Dimethylpentanal32749-94-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook