chempirical

Isoamyl cinnamate

C14H18O2CAS 7779-65-9218.30 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C14H18O2
Molar mass
218.30 g/mol
Exact mass
218.1307 Da
Density
0.9988 g/mL (at 20 °C)
Boiling point
182–183 °C (at 17 Torr)
logP
3.29Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
7779-65-9
SMILES
CC(C)CCOC(=O)C=Cc1ccccc1
InChIKey
JFHCDEYLWGVZMX-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3

Weigh it out

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

Names and synonyms

3 names
  • 2-Propenoic acid, 3-phenyl-, 3-methylbutyl ester
  • Cinnamic acid, isopentyl ester
  • Isopentyl alcohol, cinnamate

Work with Isoamyl 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

Isobutyl cinnamate122-67-874 % similar Amiloxate71617-10-271 % similar Phenethyl cinnamate103-53-768 % similar Propyl cinnamate7778-83-867 % similar Butyl cinnamate538-65-863 % similar Ethyl cinnamate103-36-662 % similar Benzyl cinnamate103-41-357 % similar Cinnamyl cinnamate122-69-057 % similar

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

Same formula

Cinnamyl isovalerate140-27-2 Amyl cinnamate3487-99-8 Cyclohexylphenylacetic acid3894-09-5 cis-3-Hexenyl phenylacetate42436-07-7 4-(4-Methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one54757-47-0

Elsewhere

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