chempirical

Methyl α-cyclohexyl-α-hydroxybenzeneacetate

C15H20O3CAS 10399-13-0248.32 g/mol

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OOOH
AlcoholEster

Properties

Molecular formula
C15H20O3
Molar mass
248.32 g/mol
Exact mass
248.1412 Da
Melting point
40 °C
Boiling point
170–175 °C (at 9 Torr)
logP
2.63Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
10399-13-0
SMILES
COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey
SPTZOODMHSABLY-UHFFFAOYSA-N
InChI
InChI=1S/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3

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Names and synonyms

6 names
  • Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, methyl ester
  • Cyclohexaneglycolic acid, α-phenyl-, methyl ester
  • Methyl α-cyclohexyl-α-phenylglycolate
  • Methyl cyclohexylphenylglycolate
  • Methyl α-cyclohexylmandelate
  • Methyl 2-hydroxy-2-cyclohexyl-2-phenylacetate

Work with Methyl α-cyclohexyl-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-cyclopentyl-α-hydroxybenzeneacetate19833-96-697 % similar (±)-Cyclohexylphenylglycolic acid4335-77-765 % similar α-Cyclopentylmandelic acid427-49-663 % similar 1-Methyl-3-pyrrolidinyl α-cyclopentyl-α-hydroxybenzeneacetate13118-11-160 % similar Oxybutynin5633-20-557 % similar Erythro-glycopyrronium bromide51186-83-557 % similar Glycopyrrolate596-51-057 % similar Oxybutynin hydrochloride1508-65-254 % similar

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

Same formula

Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-8 Parthenolide20554-84-1 Amiloxate71617-10-2 Atractylenolide iii73030-71-4

Elsewhere

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