chempirical

Ethyl caffeate

C11H12O4CAS 102-37-4208.21 g/mol

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OOOHOH
AlkeneEsterPhenol

Properties

Molecular formula
C11H12O4
Molar mass
208.21 g/mol
Exact mass
208.0736 Da
Melting point
149.5 °C
logP
1.67Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
102-37-4
SMILES
CCOC(=O)C=Cc1ccc(O)c(O)c1
InChIKey
WDKYDMULARNCIS-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3

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Names and synonyms

6 names
  • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester
  • Cinnamic acid, 3,4-dihydroxy-, ethyl ester
  • Ethyl 3,4-dihydroxycinnamate
  • Caffeic acid ethyl ester
  • Ethyl caffeoate
  • NSC 619661

Work with Ethyl caffeate

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

Ethyl ferulate4046-02-074 % similar Methyl caffeate3843-74-168 % similar Caffeic acid phenethyl ester104594-70-964 % similar Ethyl 3-(4-methylphenyl)-2-propenoate20511-20-061 % similar Ethyl cinnamate103-36-660 % similar Ethyl 3-(4-aminophenyl)-2-propenoate5048-82-860 % similar Ethyl (E)-4-methoxycinnamate24393-56-458 % similar Chicoric acid6537-80-058 % similar

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

Same formula

3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8 Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-5 Methyl ferulate2309-07-1

Elsewhere

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