Methyl α-cyclopentyl-α-hydroxybenzeneacetate

C₁₄H₁₈O₃CAS 19833-96-6234.29 g/mol

Open in Covalent MOL file

Alcohol Ester

Properties

Molecular formula: C₁₄H₁₈O₃
Molar mass: 234.29 g/mol
Exact mass: 234.1256 Da
Boiling point: 120–127 °C (at 0.25 Torr)
logP: 2.24Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed40% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation60% of notifiers
H319 Causes serious eye irritation60% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

19833-96-6

SMILES

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

InChIKey

FGMUSNHTKNGVQD-UHFFFAOYSA-N

InChI

InChI=1S/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3

Weigh it out

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

Names and synonyms

8 names

Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, methyl ester
Mandelic acid, α-cyclopentyl-, methyl ester
Methyl cyclopentylphenylglycolate
Methyl α-cyclopentylmandelate
NSC 93811
Methyl (±)-cyclopentylmandelate
Methyl 2-Cyclopentyl-2-hydroxy-2-phenylacetate
Methyl cyclopentylmandelate

Work with Methyl α-cyclopentyl-α-hydroxybenzeneacetate

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

Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-097 % similar Alpha-Cyclopentylmandelic acid427-49-664 % similar 1-Methyl-3-pyrrolidinyl α-cyclopentyl-α-hydroxybenzeneacetate13118-11-161 % similar Erythro-Glycopyrronium bromide51186-83-558 % similar Glycopyrrolate596-51-058 % similar Oxybutynin5633-20-556 % similar Methyl benzilate76-89-155 % similar Oxybutynin hydrochloride1508-65-253 % similar

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

Same formula

(+-)-Cyclohexylphenylglycolic acid4335-77-7 Stiripentol49763-96-4 4-(4-Butylphenyl)-4-oxobutanoic acid72271-71-7 Ethyl (4-tert-butylphenyl)(oxo)acetate80120-36-1

Elsewhere

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