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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.94 (s, 2H), 5.30 (br s, 2H), 5.30 (br s, 1H), 4.37 (q, J = 7.0 Hz, 2H), 1.38 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 143.8, 134.1, 125.5, 110.7, 60.7, 13.6.
[M + H]+
[M + H]+ Calcd for C9H11O5 199.0601
[M + Na]+
[M + Na]+ Calcd for C9H10NaO5 221.0420
[M − H]−
[M − H]− Calcd for C9H9O5 197.0455
Elemental analysis
Anal. Calcd for C9H10O5: C, 54.55; H, 5.09.

Weigh it out

Type any one amount. The others follow from the molar mass.

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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