(+-)-Cyclohexylphenylglycolic acid

C₁₄H₁₈O₃CAS 4335-77-7234.29 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₄H₁₈O₃
Molar mass: 234.29 g/mol
Exact mass: 234.1256 Da
Melting point: 161–163 °C
logP: 2.54Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritation97.8% of notifiers
H318 Causes serious eye damage91.1% of notifiers
H335 May cause respiratory irritation95.6% of notifiers

Aggregated from 45 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4335-77-7

SMILES

O=C(O)C(O)(c1ccccc1)C1CCCCC1

InChIKey

YTRNSQPXEDGWMR-UHFFFAOYSA-N

InChI

InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)

Weigh it out

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

Names and synonyms

17 names · show all

(±)-Cyclohexylphenylglycolic acid
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-
Cyclohexaneglycolic acid, α-phenyl-
α-Cyclohexyl-α-hydroxybenzeneacetic acid
α-Phenylcyclohexylglycolic acid
α-Cyclohexyl-α-phenylglycolic acid
Hexahydrobenzilic acid
2-Cyclohexyl-2-hydroxy-2-phenylacetic acid
RCC 32
Cyclohexylphenylglycolic acid
NSC 28945
NSC 93969
(Cyclohexyl)(hydroxy)-2-(phenyl)acetic acid
α-Cyclohexyl-DL-mandelic acid
CPGA
Cyclohexylhydroxyphenylacetic acid
α-Cyclohexylmandelic acid

Work with (+-)-Cyclohexylphenylglycolic 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

Alpha-Cyclopentylmandelic acid427-49-697 % similar Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-065 % similar 1-Phenylcyclohexanecarboxylic acid1135-67-751 % similar 1-Methyl-3-pyrrolidinyl α-cyclopentyl-α-hydroxybenzeneacetate13118-11-151 % similar Erythro-Glycopyrronium bromide51186-83-551 % similar Glycopyrrolate596-51-051 % similar Oxybutynin5633-20-549 % similar 1-Phenylcyclopentanecarboxylic acid77-55-449 % similar

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

Same formula

Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-6 Stiripentol49763-96-4 4-(4-Butylphenyl)-4-oxobutanoic acid72271-71-7 Ethyl (4-tert-butylphenyl)(oxo)acetate80120-36-1

Elsewhere

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