Octyl gallate

C₁₅H₂₂O₅CAS 1034-01-1282.34 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₅H₂₂O₅
Molar mass: 282.34 g/mol
Exact mass: 282.1467 Da
Melting point: 101–104 °C
logP: 3.32Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 8

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

1034-01-1

SMILES

CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

InChIKey

NRPKURNSADTHLJ-UHFFFAOYSA-N

InChI

InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3

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-, octyl ester
Gallic acid, octyl ester
Progallin O
Stabilizer GA 8
n-Octyl gallate
Octyl 3,4,5-trihydroxybenzoate
NSC 97419
E 311
PPC 17

Work with Octyl 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

Stearyl gallate10361-12-3100 % similar Dodecyl gallate1166-52-5100 % similar Cetyl gallate5026-65-3100 % 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

Same formula

Artemisinin63968-64-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia