ContaminantDB: Octyl gallate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (16)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:18:20 UTC

Update Date

2026-04-16 21:01:06 UTC

Accession Number

CHEM003787

Identification

Common Name

Octyl gallate

Class

Small Molecule

Description

Octyl gallate is an antioxidant used in margarine Octyl gallate has been shown to exhibit anti-viral function (1).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Food Toxin
Metabolite
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Gallic acid octyl ester	ChEBI
N-Octyl gallate	ChEBI
Gallate octyl ester	Generator
N-Octyl gallic acid	Generator
Octyl gallic acid	Generator
3,4,5-Trihydroxybenzoic acid octyl ester	MeSH
Octyl gallate dihydrate	MeSH
Benzoic acid, 3,4,5-trihydroxy-, octyl ester	HMDB
e311	HMDB
GA 8	HMDB
Gallic acid, octyl ester	HMDB
N-Octyl ester OF 3,4,5-trihydroxybenzoic acid	HMDB
N-Octylgallate	HMDB
Octyl 3,4,5-trihydroxybenzoate	HMDB
Octylgallate	HMDB
Oktylester kyseliny gallove	HMDB
Progallin O	HMDB
Stabilizer ga 8	HMDB

Chemical Formula

C₁₅H₂₂O₅

Average Molecular Mass

282.332 g/mol

Monoisotopic Mass

282.147 g/mol

CAS Registry Number

1034-01-1

IUPAC Name

octyl 3,4,5-trihydroxybenzoate

Traditional Name

octyl gallate

SMILES

CCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

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

InChI Key

NRPKURNSADTHLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

gallate ester (CHEBI:83631 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	94 - 95 °C
Boiling Point	Not Available
Solubility	0.036 mg/mL at 20 °C

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	4.1	ALOGPS
logP	4.17	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.3 m³·mol⁻¹	ChemAxon
Polarizability	31.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4900000000-878a0a7a4a67ed06c0ff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-01c0-5209400000-3d5229f775270bdd8868	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-019r-0920000000-dd0646e49d169d2d39a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-020c-2900000000-2dfd6a3290e77879474e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-017i-0920000000-b750c5426d2367f6bfda	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001i-0190000000-eb4afbede645135b7663	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-1900000000-34fdedc0e3ae08ef6c4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004u-1900000000-41eaaa406b8a3f84606b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-001i-0090000000-6eb2ef731eb900efa48a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9500000000-25e3c2fbd78d072d820b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-f97f06cdbe5ca99b4bae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0pdi-3900000000-169a117fdd40fbb3f66b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0790000000-1a568cbe925ce46780bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-2910000000-32a6f3e83cb258626b0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbf-9600000000-c74166cded4e492c3e24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0590000000-150fabd6eb0d5e81d0b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0910000000-652ef7ed882c584e3879	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fvi-1900000000-0a04645a38fadbbab692	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0290000000-c333499f784512ab5549	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fw9-0930000000-d3463202c650e369f74d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00vi-5900000000-e9a5b02eb650d4f7a67c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0590000000-18e43656b88b6abb544e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-3950000000-cb1f00495f16a31abcb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-8900000000-38f3d1a994ec952bab6a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum