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
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
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP008308 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available