4-Methylcyclohexanecarboxylic acid

C8H14O2CAS 4331-54-8142.20 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C8H14O2
Molar mass
142.20 g/mol
Exact mass
142.0994 Da
Density
1.014 g/mL (at 16 °C)
Melting point
110 °C
Boiling point
134–136 °C (at 15 Torr)
logP
1.90Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
4331-54-8
SMILES
CC1CCC(C(=O)O)CC1
InChIKey
QTDXSEZXAPHVBI-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

2 names
  • Cyclohexanecarboxylic acid, 4-methyl-
  • p-Methylcyclohexanecarboxylic acid

Work with 4-Methylcyclohexanecarboxylic acid

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 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.

trans-4-Methylcyclohexanecarboxylic acid13064-83-0Defined stereoisomer

Similar compounds

1,4-Cyclohexanedicarboxylic acid1076-97-771 % similar Cyclopropanecarboxylic acid1759-53-171 % similar 1,4-Cyclohexanedicarboxylic acid619-81-871 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-971 % similar 4-(1-Methylethyl)cyclohexanecarboxylic acid62067-45-263 % similar trans-4-(1-Methylethyl)cyclohexanecarboxylic acid7077-05-663 % similar Cyclopentanecarboxylic acid3400-45-158 % similar Cyclobutanecarboxylic acid3721-95-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

γ-Octalactone104-50-7 1-Methylcyclohexanecarboxylic acid1123-25-7 1-Acetylcyclohexanol1123-27-9 tert-Butyl 3-butenoate14036-55-6 Cypionic acid140-77-2 2,5-Dimethyl-3-hexyne-2,5-diol142-30-3 Cycloheptanecarboxylic acid1460-16-8

Elsewhere

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