Record Information
Version1.0
Creation date2018-05-02 12:17:46 UTC
Update date2018-05-04 14:23:30 UTC
FoodComEx IDPC001188
FoodDB RecordFDB012004
Chemical Information
NameEthyl gallate
DescriptionOccurs, inter alia, in Indian gooseberry (Phyllanthus emblica). Ethyl gallate is found in many foods, some of which are grape wine, fruits, guava, and vinegar.
CAS Number831-61-8
Structure
Thumb
Synonyms
SynonymSource
3,4,5-Trihydroxybenzoic acid ethyl esterbiospider
Ethyl 3,4,5-trihydroxybenzoatedb_source
Ethyl gallatedb_source
Ethylgallatebiospider
Gallic acid ethyl esterbiospider
NIPA 48biospider
Nipagallin abiospider
Phyllemblindb_source
Progallin Abiospider
Chemical FormulaC9H10O5
IUPAC nameethyl 3,4,5-trihydroxybenzoate
InChI IdentifierInChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChI KeyVFPFQHQNJCMNBZ-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1=CC(O)=C(O)C(O)=C1
Average Molecular Weight198.174
Monoisotopic Molecular Weight198.052823422
Chemical Taxonomy
Description belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGalloyl esters
Alternative Parents
Substituents
  • Galloyl ester
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Benzenetriol
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP1.30HANSCH,C ET AL. (1995)
Experimental Water SolubilityNot Available
Melting PointMp 160-162° (anhyd.)DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage ConditionsRT
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
AKSci G325
Toronto Research Chemicals E918320