chempirical

Methyl caffeate

C10H10O4CAS 3843-74-1194.19 g/mol

Open in Covalent MOL file
OOOHOH
AlkeneEsterPhenol

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
Melting point
152–153 °C
Boiling point
112–115 °C
logP
1.28Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
3843-74-1
SMILES
COC(=O)C=Cc1ccc(O)c(O)c1
InChIKey
OCNYGKNIVPVPPX-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3

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

Names and synonyms

5 names
  • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester
  • Cinnamic acid, 3,4-dihydroxy-, methyl ester
  • Caffeic acid methyl ester
  • Methyl 3,4-dihydroxycinnamate
  • Methyl caffeoate

Work with Methyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl ferulate2309-07-174 % similar Ethyl caffeate102-37-468 % similar Methyl P-coumarate3943-97-365 % similar Chicoric acid6537-80-062 % similar (-)-Chicoric acid70831-56-062 % similar Caffeic acid331-39-558 % similar Caffeic acid501-16-658 % similar Methyl 3-(4-formylphenyl)-2-propenoate7560-50-158 % similar

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

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 1,4-Diacetoxybenzene1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 Kakuol18607-90-4

Elsewhere

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