chempirical

Butyl gallate

C11H14O5CAS 1083-41-6226.23 g/mol

Open in Covalent MOL file
OOOHOHOH
EsterPhenol

Properties

Molecular formula
C11H14O5
Molar mass
226.23 g/mol
Exact mass
226.0841 Da
Melting point
133–134 °C
logP
1.76Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4

Identifiers

CAS number
1083-41-6
SMILES
CCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey
XOPOEBVTQYAOSV-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 3,4,5-trihydroxy-, butyl ester
  • Gallic acid, butyl ester
  • Progallin butyl
  • Butyl 3,4,5-trihydroxybenzoate
  • NSC 33956

Work with Butyl 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

Octyl gallate1034-01-189 % similar Stearyl gallate10361-12-389 % similar Dodecyl gallate1166-52-589 % similar Cetyl gallate5026-65-389 % similar Propyl gallate121-79-983 % similar Ethyl gallate831-61-868 % similar Hexadecyl 3,5-di-tert-butyl-4-hydroxybenzoate67845-93-660 % similar Butylparaben94-26-860 % similar

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

Same formula

Methyl 3,4,5-trimethoxybenzoate1916-07-0 2,3,4-Trimethoxybenzeneacetic acid22480-91-7 Isobutyl gallate3856-05-1 Genipin6902-77-8 3,4,5-Trimethoxyphenylacetic acid951-82-6

Elsewhere

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