chempirical

Ethyl gallate

C9H10O5CAS 831-61-8198.17 g/mol

Open in Covalent MOL file
OOOHOHOH
EsterPhenol

Properties

Molecular formula
C9H10O5
Molar mass
198.17 g/mol
Exact mass
198.0528 Da
Melting point
154–155 °C
logP
0.98Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 124 ECHA notifiers. Aggregated from 124 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
831-61-8
SMILES
CCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3

Weigh it out

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Names and synonyms

9 names
  • Benzoic acid, 3,4,5-trihydroxy-, ethyl ester
  • Gallic acid, ethyl ester
  • Phyllemblin
  • Nipagallin A
  • Nipa no. 48
  • Progallin A
  • 3,4,5-Trihydroxybenzoic acid ethyl ester
  • Ethyl 3,4,5-trihydroxybenzoate
  • NSC 402626

Work with Ethyl gallate

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

Propyl gallate121-79-971 % similar Ethyl protocatechuate3943-89-371 % similar Butyl gallate1083-41-668 % similar Ethyl 3,5-dichloro-4-hydroxybenzoate17302-82-867 % similar Triethyl 1,3,5-benzenetricarboxylate4105-92-467 % similar Isobutyl gallate3856-05-165 % similar Octyl gallate1034-01-164 % similar Stearyl gallate10361-12-364 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-1 Vanillylmandelic acid2394-20-9 (±)-3-Hydroxy-4-methoxymandelic acid3695-24-7 Syringic acid530-57-4 Vanillylmandelic acid55-10-7 2-Hydroxy-4,5-dimethoxybenzoic acid5722-93-0 Furfurylidene diacetate613-75-2 Danshensu76822-21-4

Elsewhere

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