1-Phenylcyclohexanecarboxylic acid

C13H16O2CAS 1135-67-7204.27 g/mol

Open in Covalent MOL file
OHO
Carboxylic acid

Properties

Molecular formula
C13H16O2
Molar mass
204.27 g/mol
Exact mass
204.1150 Da
Melting point
121 °C
logP
2.97Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 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, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1135-67-7
SMILES
O=C(O)C1(c2ccccc2)CCCCC1
InChIKey
QXXHHHWXFHPNOS-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)

Weigh it out

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

Names and synonyms

3 names
  • 1-Phenylcyclohexane-1-carboxylic acid
  • Cyclohexanecarboxylic acid, 1-phenyl-
  • NSC 401913

Work with 1-Phenylcyclohexanecarboxylic 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

Similar compounds

1-Phenylcyclopentanecarboxylic acid77-55-496 % similar 1-Phenylcyclopropanecarboxylic acid6120-95-281 % similar 1-(4-Chlorophenyl)cyclohexanecarboxylic acid58880-37-872 % similar 4-Phenyl-4-piperidinecarboxylic acid3627-45-069 % similar 1-(p-Chlorophenyl)cyclobutanecarboxylic acid50921-39-664 % similar 2-Ethyl-2-phenylbutyric acid5465-28-163 % similar 1-(p-Chlorophenyl)cyclopropanecarboxylic acid72934-37-358 % similar 1-(4-Bromophenyl)cyclopropane-1-carboxylic acid345965-52-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cinnamyl isobutyrate103-59-3 Cinnamyl butyrate103-61-7 (1S,2R)-2-(Benzyloxymethyl)-1-hydroxy-3-cyclopentene110567-21-0 4-tert-Butylcinnamic acid1208-65-7 Isobutyl cinnamate122-67-8 Ethenyl 4-(1,1-dimethylethyl)benzoate15484-80-7 2-(3-Methoxyphenyl)cyclohexanone15547-89-4 (1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol188399-48-6

Elsewhere

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