chempirical

2-Phenylethyl butanoate

C12H16O2CAS 103-52-6192.26 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Density
0.9905 g/mL (at 20 °C)
Boiling point
238 °C
logP
2.57Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
103-52-6
SMILES
CCCC(=O)OCCc1ccccc1
InChIKey
WFNDDSQUKATKNX-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

Weigh it out

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

Names and synonyms

10 names
  • Butanoic acid, 2-phenylethyl ester
  • Butyric acid, phenethyl ester
  • Phenethyl alcohol, butyrate
  • Benzylcarbinyl butyrate
  • Phenethyl butyrate
  • 2-Phenylethyl butyrate
  • 2-Phenethyl butanoate
  • Phenethyl butanoate
  • 2-Phenylethyl n-butyrate
  • NSC 406207

Work with 2-Phenylethyl butanoate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzyl butyrate103-37-773 % similar 2-Phenethyl propionate122-70-370 % similar Phenylethyl phenylacetate102-20-564 % similar Phenylethyl isovalerate140-26-161 % similar Ethyl 3-phenylpropanoate2021-28-560 % similar Propyl butyrate105-66-858 % similar Pentyl benzeneacetate5137-52-058 % similar Dimethylbenzylcarbinyl butyrate10094-34-555 % similar

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

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3 1-Ethenyl-4-(1-ethoxyethoxy)benzene157057-20-0

Elsewhere

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