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Substance Name: Ethyl caffeate
RN: 102-37-4
UNII: 76GBB1JU5Y
InChIKey: WDKYDMULARNCIS-GQCTYLIASA-N

Molecular Formula

  • C11-H12-O4

Molecular Weight

  • 208.212
 
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Names and Synonyms

Name of Substance

  • Ethyl caffeate

Synonyms

  • Caffeic acid ethyl ester
  • UNII-76GBB1JU5Y

Systematic Name

  • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester

Registry Numbers

CAS Registry Number

  • 102-37-4

FDA UNII

  • 76GBB1JU5Y

System Generated Number

  • 0000102374

Structure Descriptors

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/b6-4+

InChIKey

WDKYDMULARNCIS-GQCTYLIASA-N

Smiles

CCOC(=O)\C=C\c1cc(O)c(O)cc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.56 (none)   EXP
Water Solubility 983 mg/L 25 EST
Vapor Pressure 1.73E-06 mm Hg 25 EST
Henry's Law Constant 5.95E-14 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.33E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.