Alpha-Cyclopentylmandelic acid

C₁₃H₁₆O₃CAS 427-49-6220.27 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₃H₁₆O₃
Molar mass: 220.27 g/mol
Exact mass: 220.1099 Da
Melting point: 147–148 °C
logP: 2.15Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritation95.8% of notifiers
H318 Causes serious eye damage85.4% of notifiers
H319 Causes serious eye irritation12.5% of notifiers
H335 May cause respiratory irritation93.8% of notifiers

Aggregated from 48 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

427-49-6

SMILES

O=C(O)C(O)(c1ccccc1)C1CCCC1

InChIKey

WFLUEQCOAQCQLP-UHFFFAOYSA-N

InChI

InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)

Weigh it out

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

Names and synonyms

9 names

α-Cyclopentylmandelic acid
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-
Mandelic acid, α-cyclopentyl-
α-Cyclopentyl-α-hydroxybenzeneacetic acid
Cyclopentylphenylglycolic acid
NSC 96637
2-Cyclopentyl-2-hydroxy-2-(phenyl)acetic acid
(±)-Cyclopentylmandelic acid
Cyclopentylhydroxyphenylacetic acid

Work with Alpha-Cyclopentylmandelic 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

(+-)-Cyclohexylphenylglycolic acid4335-77-797 % similar Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-664 % similar Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-063 % similar 1-Methyl-3-pyrrolidinyl α-cyclopentyl-α-hydroxybenzeneacetate13118-11-152 % similar Erythro-Glycopyrronium bromide51186-83-552 % similar Glycopyrrolate596-51-052 % similar Benzilic acid76-93-750 % similar 1-Phenylcyclopentanecarboxylic acid77-55-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl alpha-benzylacetoacetate620-79-1 cis-3-Hexenyl salicylate65405-77-8 3-Cyclopentyloxy-4-methoxybenzaldehyde67387-76-2 ζ-Oxobenzeneheptanoic acid7472-43-7 1,1-Dimethylethyl 4-ethenylphenyl carbonate87188-51-0

Elsewhere

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