chempirical

Isobutyl gallate

C11H14O5CAS 3856-05-1226.23 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
130–131 °C
logP
1.62Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
3

Identifiers

CAS number
3856-05-1
SMILES
CC(C)COC(=O)c1cc(O)c(O)c(O)c1
InChIKey
UCLHVCFKZSLALE-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O5/c1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6,12-14H,5H2,1-2H3

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 3,4,5-trihydroxy-, 2-methylpropyl ester
  • Gallic acid, isobutyl ester
  • NSC 147482
  • 2-Methylpropyl 3,4,5-trihydroxybenzoate

Work with Isobutyl 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 gallate121-79-966 % similar Ethyl gallate831-61-865 % similar Octyl gallate1034-01-160 % similar Stearyl gallate10361-12-360 % similar Dodecyl gallate1166-52-560 % similar Cetyl gallate5026-65-360 % similar Isobutylparaben4247-02-359 % similar Methyl gallate99-24-157 % similar

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

Same formula

Butyl gallate1083-41-6 Methyl 3,4,5-trimethoxybenzoate1916-07-0 2,3,4-Trimethoxybenzeneacetic acid22480-91-7 Genipin6902-77-8 3,4,5-Trimethoxyphenylacetic acid951-82-6

Elsewhere

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