Showing Compound 4-Methylphenyl dodecanoate (FDB016839)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:14 UTC

Primary ID

FDB016839

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methylphenyl dodecanoate

Description

4-Methylphenyl dodecanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Methylphenyl dodecanoate is a sweet, floral, and nutty tasting compound. Based on a literature review very few articles have been published on 4-Methylphenyl dodecanoate.

CAS Number

10024-57-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Methylphenyl dodecanoic acid	Generator
Dodecanoic acid, 4-methylphenyl ester	HMDB
FEMA 3076	HMDB
Lauric acid, P-tolyl ester	HMDB
P-Cresyl dodecanoate	HMDB
P-Cresyl laurate	HMDB
P-Methylphenyl dodecanoate	HMDB
P-Tolyl dodecanoate	HMDB
P-Tolyl laurate	HMDB
4-Methylphenyl dodecanoate	db_source
Cresyl dodecanoate, p-	biospider
Cresyl laurate, p-	biospider
Lauric acid, p-tolyl ester	biospider
Methylphenyl dodecanoate, p-	biospider
p-Tolyl laurate	db_source
Tolyl dodecanoate, p-	biospider
Tolyl laurate, p-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	7.8e-05 g/L	ALOGPS
logP	7.02	ALOGPS
logP	6.8	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	88.27 m³·mol⁻¹	ChemAxon
Polarizability	36.93 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

C19H30O2

IUPAC name

4-methylphenyl dodecanoate

InChI Identifier

InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3

InChI Key

GRSHNQARIXQRDQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCC(=O)OC1=CC=C(C)C=C1

Average Molecular Weight

290.4403

Monoisotopic Molecular Weight

290.224580204

Classification

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Toluene
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 78.57%; H 10.41%; O 11.02%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Methylphenyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-5900000000-62a643d2c3c19b18d1ff	Spectrum
Predicted GC-MS	4-Methylphenyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0790000000-972f4ebb8306a67a5898	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3910000000-8715dd5b65df55f93cdf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9400000000-6cc284e50c06c794be6e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0590000000-3e1a531a4eabdf108865	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0930000000-e0f84b4037f1a8e47ff4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-96502ae7107e774041a6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-22f0a1f38723ebdafd43	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-1960000000-2e8c4a47f01c1362a036	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-0a4f34ef645d37b0499a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2390000000-227cc8797a3252be285b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-9510000000-60199ff5767f7395e47a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-13c2854f098c4b42ba7f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61434

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37711

CRC / DFC (Dictionary of Food Compounds) ID

DXH45-J:KTL79-N

EAFUS ID

3693

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

rw1035031

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.