chempirical

Isobutyl cinnamate

C13H16O2CAS 122-67-8204.27 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
1.017 g/mL (at 20 °C)
Boiling point
154 °C (at 12 Torr)
logP
2.90Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
122-67-8
SMILES
CC(C)COC(=O)C=Cc1ccccc1
InChIKey
IQZUZPKOFSOVET-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3

Weigh it out

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

Names and synonyms

4 names
  • 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester
  • Cinnamic acid, isobutyl ester
  • Labdanol
  • NSC 404181

Work with Isobutyl 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

Isoamyl cinnamate7779-65-974 % similar Propyl cinnamate7778-83-866 % similar Phenethyl cinnamate103-53-763 % similar Butyl cinnamate538-65-863 % similar Amyl cinnamate3487-99-861 % similar Benzyl cinnamate103-41-361 % similar Cinnamyl cinnamate122-69-061 % similar Isopropyl cinnamate7780-06-561 % 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 Ethenyl 4-(1,1-dimethylethyl)benzoate15484-80-7 2-(3-Methoxyphenyl)cyclohexanone15547-89-4 (1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol188399-48-6

Elsewhere

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