chempirical

Phenylethyl benzoate

C15H14O2CAS 94-47-3226.28 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C15H14O2
Molar mass
226.28 g/mol
Exact mass
226.0994 Da
Boiling point
111–115 °C (at 15 Torr)
logP
3.09Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
94-47-3
SMILES
O=C(OCCc1ccccc1)c1ccccc1
InChIKey
OSORMYZMWHVFOZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2

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Names and synonyms

11 names
  • Benzoic acid, 2-phenylethyl ester
  • Benzoic acid, phenethyl ester
  • Phenethyl alcohol, benzoate
  • Benzylcarbinyl benzoate
  • Phenethyl benzoate
  • β-Phenylethyl benzoate
  • 2-Phenylethyl benzoate
  • β-Phenethyl benzoate
  • NSC 24096
  • Finsolv SUN
  • X-Tend 226

Reactions

Work with Phenylethyl benzoate

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

Di-O-benzoyldiethylene glycol120-55-869 % similar Propyl benzoate2315-68-665 % similar 2-Chloroethyl benzoate939-55-965 % similar Isoamyl benzoate94-46-264 % similar Butyl benzoate136-60-761 % similar Phenethyl salicylate87-22-960 % similar Pentyl benzoate2049-96-959 % similar 2-Dimethylaminoethyl benzoate2208-05-159 % similar

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

Same formula

2-Methyl 4-benzyloxybenzaldehyde101093-56-5 P-Cresyl phenylacetate101-94-0 Benzyl phenylacetate102-16-9 4'-Methoxy-2-phenylacetophenone1023-17-2 Methyl 4′-methylbiphenyl-2-carboxylate114772-34-8 3',4'-Dimethyl-biphenyl-4-carboxylic acid122294-09-1 1-[3-(Phenylmethoxy)phenyl]ethanone34068-01-4 Methyl α-phenylbenzeneacetate3469-00-9

Elsewhere

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