Cyclohexanecarboxylic acid

C7H12O2CAS 98-89-5128.17 g/mol

Open in Covalent MOL file
OHO
Carboxylic acid

Properties

Molecular formula
C7H12O2
Molar mass
128.17 g/mol
Exact mass
128.0837 Da
Density
0.9866 g/mL (at 80.8 °C)
Melting point
31.5 °C
Boiling point
232.5 °C
logP
1.65Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 263 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
98-89-5
SMILES
O=C(O)C1CCCCC1
InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

Weigh it out

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

Names and synonyms

10 names
  • Benzoic acid, hexahydro-
  • Hexahydrobenzoic acid
  • Cyclohexanoic acid
  • Cyclohexylcarboxylic acid
  • Carboxycyclohexane
  • Cyclohexylmethanoic acid
  • NSC 452
  • NSC 97391
  • NSC 97393
  • Cyclohexyl formic acid

Work with Cyclohexanecarboxylic 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 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.

Cyclohexanecarboxylic acid26764-36-3

Similar compounds

Cycloheptanecarboxylic acid1460-16-8100 % similar Cycloundecanecarboxylic acid831-67-4100 % similar Cyclopentanecarboxylic acid3400-45-194 % similar Cyclobutanecarboxylic acid3721-95-784 % similar 2-Hexyldecanoic acid25354-97-675 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-774 % similar Cyclopropanecarboxylic acid1759-53-174 % similar 1,4-Cyclohexanedicarboxylic acid619-81-874 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,3-Diethoxy-1-propyne10160-87-9 2-Ethoxy-3,4-dihydro-2H-pyran103-75-3 γ-Heptalactone105-21-5 Isobutyl acrylate106-63-8 6-Heptenoic acid1119-60-4 Cyclopentaneacetic acid1123-00-8 Prenyl acetate1191-16-8 2,2-Dimethyltetrahydropyran-4-one1194-16-7

Elsewhere

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