precursor

Showing entry for Gallic acid ethyl ester

Identification

PhytoHub ID
PHUB000306
Name
Gallic acid ethyl ester
Synonyms
  • Ethyl gallate
CAS Number
Not Available
Average Mass
198.174
Monoisotopic Mass
198.052823422
Chemical Formula
C9H10O5
IUPAC Name
ethyl gallate
InChI Key
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
SMILES
CCOC(=O)C1=CC(O)=C(O)C(O)=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
3.42e+00 g/l
LogS (ALOGPS)
-1.76
LogP (ALOGPS)
1.48
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
86.99
Refractivity
48.7746
Polarizability
19.084336058434445
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.548889272896791
pKa (strongest acidic)
8.11005930851721
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

Record IDSourceDescriptionView
JP008308MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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