Caffeic acid phenethyl ester

C17H16O4CAS 104594-70-9284.31 g/mol

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OOHOHO
AlkeneEsterPhenol

Properties

Molecular formula
C17H16O4
Molar mass
284.31 g/mol
Exact mass
284.1049 Da
Melting point
153–155 °C
logP
2.90Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Hazards

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

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Identifiers

CAS number
104594-70-9
SMILES
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey
SWUARLUWKZWEBQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C17H17O4 285.1121
[M + Na]+
[M + Na]+ Calcd for C17H16NaO4 307.0941
[M − H]−
[M − H]− Calcd for C17H15O4 283.0976
Elemental analysis
Anal. Calcd for C17H16O4: C, 71.82; H, 5.67.

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Names and synonyms

5 names
  • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-phenylethyl ester
  • β-Phenylethyl caffeate
  • 2-Phenylethyl caffeate
  • CAPE
  • 2-Phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Work with Caffeic acid phenethyl ester

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

Phenylethyl 3-methylcaffeate71835-85-375 % similar Phenethyl cinnamate103-53-768 % similar Ethyl caffeate102-37-464 % similar Methyl caffeate3843-74-158 % similar Rosmarinic acid20283-92-557 % similar α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid537-15-557 % similar Chicoric acid6537-80-056 % similar (-)-Chicoric acid70831-56-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dibenzyl malonate15014-25-2 Flavokavain B1775-97-9 Mollugin55481-88-4 4-Benzyloxy-3-methoxycinnamic acid7152-95-6

Elsewhere

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