chempirical

Butyl cinnamate

C13H16O2CAS 538-65-8204.27 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C13H16O2
Molar mass
204.27 g/mol
Exact mass
204.1150 Da
Density
1.027 g/mL (at 20 °C)
Boiling point
177–178 °C (at 13 Torr)
logP
3.04Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
538-65-8
SMILES
CCCCOC(=O)C=Cc1ccccc1
InChIKey
OHHIVLJVBNCSHV-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3

Weigh it out

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

Names and synonyms

9 names
  • 2-Propenoic acid, 3-phenyl-, butyl ester
  • Cinnamic acid, butyl ester
  • n-Butyl cinnamate
  • Cinnamic acid n-butyl ester
  • Eliminoxy
  • 3-Phenyl-2-propenoic acid butyl ester
  • NSC 71966
  • Butyl 3-phenyl-2-propenoate
  • Butyl 3-phenylacrylate

Work with Butyl cinnamate

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

Amyl cinnamate3487-99-891 % similar Propyl cinnamate7778-83-883 % similar Ethyl cinnamate103-36-668 % similar Phenethyl cinnamate103-53-766 % similar Isoamyl cinnamate7779-65-963 % similar Dibutyl fumarate105-75-962 % similar Dibutyl maleate105-76-062 % similar Benzyl cinnamate103-41-359 % similar

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

Same formula

Cinnamyl isobutyrate103-59-3 Cinnamyl butyrate103-61-7 (1S,2R)-2-(Benzyloxymethyl)-1-hydroxy-3-cyclopentene110567-21-0 1-Phenylcyclohexanecarboxylic acid1135-67-7 4-tert-Butylcinnamic acid1208-65-7 Isobutyl cinnamate122-67-8 Ethenyl 4-(1,1-dimethylethyl)benzoate15484-80-7 2-(3-Methoxyphenyl)cyclohexanone15547-89-4

Elsewhere

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