2-Cyclopentyl-2-phenylacetic acid

C13H16O2CAS 3900-93-4204.27 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C13H16O2
Molar mass
204.27 g/mol
Exact mass
204.1150 Da
Melting point
103 °C
logP
3.04Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

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
3900-93-4
SMILES
O=C(O)C(c1ccccc1)C1CCCC1
InChIKey
BCJIDGDYYYBNNB-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)

Weigh it out

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

Names and synonyms

8 names
  • Benzeneacetic acid, α-cyclopentyl-
  • Cyclopentaneacetic acid, α-phenyl-
  • α-Cyclopentylbenzeneacetic acid
  • Acetic acid, cyclopentylphenyl-
  • Cyclopentylphenylacetic acid
  • α-Phenylcyclopentaneacetic acid
  • A-Cyclopentylbenzeneacetic acid
  • NSC 68311

Work with 2-Cyclopentyl-2-phenylacetic 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

Cyclohexylphenylacetic acid3894-09-597 % similar α-Phenyl-2-piperidineacetic acid19395-41-663 % similar 3-Methyl-2-phenylbutanoic acid3508-94-959 % similar Diphenylacetic acid117-34-053 % similar Phenylmalonic acid2613-89-053 % similar (S)-Mandelic acid17199-29-050 % similar Chloro(phenyl)acetic acid4755-72-050 % similar cis-(1R,2S)-2-Phenylcyclopropane-1-carboxylic acid48126-51-850 % 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 1-Phenylcyclohexanecarboxylic acid1135-67-7 4-tert-Butylcinnamic acid1208-65-7 Isobutyl cinnamate122-67-8 Ethenyl 4-(1,1-dimethylethyl)benzoate15484-80-7 2-(3-Methoxyphenyl)cyclohexanone15547-89-4

Elsewhere

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