Showing Compound Dodecyl 2-methylpropanoate (FDB015068)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:29 UTC

Primary ID

FDB015068

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dodecyl 2-methylpropanoate

Description

Dodecyl 2-methylpropanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Dodecyl 2-methylpropanoate.

CAS Number

6624-71-1

Structure

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

Synonyms

Synonym	Source
Dodecyl 2-methylpropanoic acid	Generator
Dodecyl isobutyrate	HMDB
FEMA 3452	HMDB
Isobutyric acid, dodecyl ester	HMDB
Isobutyric acid, dodecyl ester (8ci)	HMDB
Lauryl 2-methylpropanoate	HMDB
Lauryl isobutyrate	HMDB
Propanoic acid, 2-methyl-, dodecyl ester	HMDB
Dodecyl 2-methylpropanoate	db_source
Isobutyric acid, dodecyl ester (8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.6	ALOGPS
logP	6.05	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-7.1	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	13	ChemAxon
Refractivity	77.3 m³·mol⁻¹	ChemAxon
Polarizability	34.28 Å³	ChemAxon
Number of Rings	0	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

C16H32O2

IUPAC name

dodecyl 2-methylpropanoate

InChI Identifier

InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h15H,4-14H2,1-3H3

InChI Key

LDPLLPONRGVDGK-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCOC(=O)C(C)C

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

Classification

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.94%; H 12.58%; O 12.48%	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	d204 0.85	DFC
Refractive Index	n20D 1.4332	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dodecyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9500000000-69427a09bd11ae31e395	Spectrum
Predicted GC-MS	Dodecyl 2-methylpropanoate, 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	splash10-0a4i-4490000000-dd8a0283bb72f8473130	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-9820000000-e27f0c0e51c67638444b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9200000000-c380ee8515ea8f2d289a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3190000000-e5e7cd213bfb9b87a198	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9120000000-7c64e5e9a6e71f7af0ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9100000000-1d25d13bce56cb916d63	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9250000000-b9728d92a7cd6ebdada1	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-e2486487620739e94518	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-72acf42f93ea454c3b23	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9240000000-3ae3bfb40b52dea97c0b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9100000000-f256f777f8de7da6c83b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-6f907dea6b7a005badf9	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

213075

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

243691

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36210

CRC / DFC (Dictionary of Food Compounds) ID

CVK55-C:JYB42-X

EAFUS ID

1081

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

rw1036251

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
faint	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference