Showing Compound Dodecyl gallate (FDB018128)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:31 UTC

Update date

2018-05-29 01:35:03 UTC

Primary ID

FDB018128

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dodecyl gallate

Description

Dodecyl gallate 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. Dodecyl gallate is an odorless tasting compound. Based on a literature review a significant number of articles have been published on Dodecyl gallate.

CAS Number

1166-52-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,4,5-Trihydroxybenzoic acid, dodecyl ester	HMDB
45-Trihydroxybenzoate	ChEMBL, HMDB
45-Trihydroxybenzoic acid	Generator, HMDB
5-Trihydroxybenzoic acid	Generator
Antioxidant e 312	HMDB, MeSH
antioxidant E 312	biospider
Antioxidant e-312	HMDB, MeSH
antioxidant E-312	biospider
Benzoic acid, 3,4,5-trihydroxy-, dodecyl ester	HMDB
Dodecyl 3	ChEMBL, HMDB

Showing 1 to 10 of 35 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	5.75	ALOGPS
logP	5.95	ChemAxon
logS	-4	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	13	ChemAxon
Refractivity	94.71 m³·mol⁻¹	ChemAxon
Polarizability	40.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C19H30O5

IUPAC name

dodecyl 3,4,5-trihydroxybenzoate

InChI Identifier

InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3

InChI Key

RPWFJAMTCNSJKK-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1

Average Molecular Weight

338.4385

Monoisotopic Molecular Weight

338.20932407

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

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Industrial application:

Food and nutrition

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	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 67.43%; H 8.93%; O 23.64%	DFC
Melting Point	Mp 96-97°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00di-7900000000-0334d0ae657fe7968577	2014-09-20	View Spectrum
Predicted GC-MS	Dodecyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-1900000000-9013bee22d2a1fdc9d3f	Spectrum
Predicted GC-MS	Dodecyl gallate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-3509030000-cb7cdef137b66db314a2	Spectrum
Predicted GC-MS	Dodecyl 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 - 90V, Negative	splash10-00bl-1900000000-c75b103603964ff92d16	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00n0-0902000000-9eb3ea566e2af2d8f02e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000i-0109000000-1a8b29cb1a5b44dc668d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-1900000000-21a606b5cf7421bf55b4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004u-1900000000-8ddf1c337724ccbd2e8f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-000i-0009000000-a8b8ed9c0d32ae5fc67d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0kor-2900000000-0ad35223844ad4951a9b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-d2726bca801f8d80a5bb	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900000000-0fbf82065c40043f0a76	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0809000000-a3a58dc1d8786e45ce7e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-2901000000-a342311eb37e141f86c3	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufu-6900000000-e12d41892d4cb94b7a6f	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0509000000-687996dac26277881689	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0901000000-bc406fe60c5bff1a949c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fvi-1900000000-05609974eb3171d1882e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0609000000-bf01634fdf350b948361	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w2i-4943000000-736a1e240f148fe12630	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-9700000000-67a08a377c74810122f1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0109000000-11f811352a9955dfb08a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0609000000-2a9cb72c4e25b2273e50	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-3900000000-f2a5f958df648a8596e2	2021-09-24	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

13777

ChEMBL ID

CHEMBL16121

KEGG Compound ID

Not Available

Pubchem Compound ID

14425

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38720

CRC / DFC (Dictionary of Food Compounds) ID

BFL35-I:LFZ78-V

EAFUS ID

1080

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

rw1254561

SuperScent ID

Not Available

Wikipedia ID

Dodecyl_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

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Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Dodecyl gallate (FDB018128)

Structure for FDB018128 (Dodecyl gallate)