chempirical

1-Phenylethyl propionate

C11H14O2CAS 120-45-6178.23 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
1.0074 g/mL (at 20 °C)
Boiling point
91–92 °C (at 5 Torr)
logP
2.70Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
120-45-6
SMILES
CCC(=O)OC(C)c1ccccc1
InChIKey
WCIQNYOXLZQQMU-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

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

Names and synonyms

10 names
  • Benzenemethanol, α-methyl-, 1-propanoate
  • Benzyl alcohol, α-methyl-, propionate
  • Benzenemethanol, α-methyl-, propanoate
  • α-Methylbenzyl propionate
  • Methylphenylcarbinyl propionate
  • Styrallyl propionate
  • (±)-1-Phenylethyl propionate
  • NSC 406571
  • 1-Phenylethanol propionic acid ester
  • 1-Phenylethyl propanoate

Work with 1-Phenylethyl propionate

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

1-Phenylethyl acetate93-92-557 % similar Benzyl propionate122-63-449 % similar Isopropyl propionate637-78-548 % similar γ-Phenyl-γ-butyrolactone1008-76-045 % similar Cinnamyl propionate103-56-043 % similar Tripropionin139-45-741 % similar Cyclohexyl propionate6222-35-141 % similar Phenylsuccinic anhydride1131-15-340 % 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 Isobutyl benzoate120-50-3 2-Phenethyl propionate122-70-3 3-Phenylpropyl acetate122-72-5 Butyl benzoate136-60-7 Ethyl p-tolylacetate14062-19-2

Elsewhere

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