chempirical

Cetyl gallate

C23H38O5CAS 5026-65-3394.55 g/mol

Open in Covalent MOL file
OOOHOHOH
EsterPhenol

Properties

Molecular formula
C23H38O5
Molar mass
394.55 g/mol
Exact mass
394.2719 Da
Melting point
99.5–100 °C
logP
6.44Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
16

Identifiers

CAS number
5026-65-3
SMILES
CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey
TYCUSKFOGZNIBO-UHFFFAOYSA-N
InChI
InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3

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

Names and synonyms

8 names
  • Benzoic acid, 3,4,5-trihydroxy-, hexadecyl ester
  • Gallic acid, hexadecyl ester
  • 1-Hexadecanol, gallate
  • Nipagallin CE
  • Progallin CE
  • Palmityl gallate
  • Gallic acid, cetyl ester
  • Hexadecyl gallate

Work with Cetyl 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 gallate1034-01-1100 % similar Stearyl gallate10361-12-3100 % similar Dodecyl gallate1166-52-5100 % similar Butyl gallate1083-41-689 % similar Propyl gallate121-79-978 % similar Hexadecyl 3,5-di-tert-butyl-4-hydroxybenzoate67845-93-668 % similar Ethyl gallate831-61-864 % similar Hexyl 4-hydroxybenzoate1083-27-862 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook