chempirical

3-Phenylpropyl acetate

C11H14O2CAS 122-72-5178.23 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C11H14O2
Molar mass
178.23 g/mol
Exact mass
178.0994 Da
Density
1.0242 g/mL (at 27 °C)
Boiling point
87 °C (at 1 Torr)
logP
2.18Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
122-72-5
SMILES
CC(=O)OCCCc1ccccc1
InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3

Weigh it out

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

Names and synonyms

12 names
  • Benzenepropanol, 1-acetate
  • 1-Propanol, 3-phenyl-, acetate
  • Benzenepropanol, acetate
  • Hydrocinnamyl acetate
  • 3-Acetoxy-1-phenylpropane
  • γ-Phenylpropyl acetate
  • (3-Acetoxypropyl)benzene
  • 1-Acetoxy-3-phenylpropane
  • 3-Phenyl-1-propanol acetate
  • 3-Phenyl-1-propyl acetate
  • Acetic acid 3-phenylpropyl ester
  • NSC 404453

Work with 3-Phenylpropyl acetate

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

Phenethyl acetate103-45-782 % similar Benzyl acetate140-11-467 % similar Ethylene glycol phenyl ether acetate6192-44-561 % similar 1,3-Diacetoxypropane628-66-059 % similar Butylene glycol diacetate628-67-159 % similar Diacetyl-N-phenyldiethanolamine19249-34-457 % similar Hexylene glycol diacetate6222-17-957 % similar 1,5-Diacetoxypentane6963-44-657 % similar

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

Same formula

Benzyl isobutyrate103-28-6 Benzyl butyrate103-37-7 4-(4-Methoxyphenyl)-2-butanone104-20-1 1-Phenylethyl propionate120-45-6 Isobutyl benzoate120-50-3 2-Phenethyl propionate122-70-3 Butyl benzoate136-60-7 Ethyl p-tolylacetate14062-19-2

Elsewhere

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