Showing Compound Octyl gallate (FDB011405)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:37 UTC

Update date

2018-05-28 23:30:17 UTC

Primary ID

FDB011405

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Octyl gallate

Description

Octyl gallate, also known as octyl gallic acid, 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. Based on a literature review a significant number of articles have been published on Octyl gallate.

CAS Number

1034-01-1

Structure

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

Synonyms

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Synonym	Source
3,4,5-Trihydroxybenzoic acid octyl ester	MeSH
Benzoic acid, 3,4,5-trihydroxy-, octyl ester	HMDB
e311	HMDB
E311	db_source
GA 8	HMDB
GA 8 (VAN)	biospider
Gallate octyl ester	Generator
Gallic acid octyl ester	ChEBI
Gallic acid, octyl ester	HMDB
N-Octyl ester OF 3,4,5-trihydroxybenzoic acid	HMDB

Showing 1 to 10 of 26 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H22O5

IUPAC name

octyl 3,4,5-trihydroxybenzoate

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

Isomeric SMILES

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

Average Molecular Weight

282.3322

Monoisotopic Molecular Weight

282.146723814

Classification

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 )

Ontology

Food

Role

Industrial application:

Pharmaceutical industry:

Antiviral

Food and nutrition

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	3.66	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	0.036 mg/mL at 20 oC	BEILSTEIN
Isoelectric point	Not Available
Mass Composition	C 63.81%; H 7.85%; O 28.33%	DFC
Melting Point	Mp 94-95°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Octyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-4900000000-878a0a7a4a67ed06c0ff	Spectrum
Predicted GC-MS	Octyl gallate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01c0-5209400000-3d5229f775270bdd8868	Spectrum
Predicted GC-MS	Octyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Octyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-019r-0920000000-dd0646e49d169d2d39a4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-020c-2900000000-2dfd6a3290e77879474e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-017i-0920000000-b750c5426d2367f6bfda	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001i-0190000000-eb4afbede645135b7663	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-1900000000-34fdedc0e3ae08ef6c4c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004u-1900000000-41eaaa406b8a3f84606b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-001i-0090000000-6eb2ef731eb900efa48a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9500000000-25e3c2fbd78d072d820b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-f97f06cdbe5ca99b4bae	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0pdi-3900000000-169a117fdd40fbb3f66b	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0790000000-1a568cbe925ce46780bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-2910000000-32a6f3e83cb258626b0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbf-9600000000-c74166cded4e492c3e24	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0590000000-150fabd6eb0d5e81d0b9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0910000000-652ef7ed882c584e3879	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fvi-1900000000-0a04645a38fadbbab692	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0290000000-c333499f784512ab5549	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fw9-0930000000-d3463202c650e369f74d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00vi-5900000000-e9a5b02eb650d4f7a67c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0590000000-18e43656b88b6abb544e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-3950000000-cb1f00495f16a31abcb0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-8900000000-38f3d1a994ec952bab6a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55194

ChEMBL ID

CHEMBL277346

KEGG Compound ID

Not Available

Pubchem Compound ID

61253

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33375

CRC / DFC (Dictionary of Food Compounds) ID

BFL35-I:GOC52-G

EAFUS ID

2792

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Octyl_gallate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Octyl gallate (FDB011405)

Structure for FDB011405 (Octyl gallate)