Showing Compound 3-Methylbutyl dodecanoate (FDB016405)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:25 UTC

Update date

2015-07-20 23:29:44 UTC

Primary ID

FDB016405

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylbutyl dodecanoate

Description

3-Methylbutyl dodecanoate, also known as isoamyl laurate or isopentyl lauric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 3-Methylbutyl dodecanoate.

CAS Number

6309-51-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Isoamyl laurate	ChEBI
Isopentyl laurate	ChEBI
Isoamyl lauric acid	Generator
Isopentyl lauric acid	Generator
3-Methylbutyl dodecanoic acid	Generator
Dodecanoic acid, 3-methylbutyl ester	HMDB
FEMA 2077	HMDB
iso-Amyl N-dodecanoate	HMDB
Isoamyl dodecanoate	HMDB
Isopentyl dodecanoate	HMDB
Isopentyl dodecylate	HMDB
Lauric acid, isopentyl ester	HMDB
Lauric acid, isopentyl ester (8ci)	HMDB
3-Methylbutyl dodecanoate	db_source
Iso-amyl n-dodecanoate	biospider
Lauric acid, isopentyl ester (8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	6.71	ALOGPS
logP	6.24	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-7	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	14	ChemAxon
Refractivity	81.87 m³·mol⁻¹	ChemAxon
Polarizability	36.04 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

C17H34O2

IUPAC name

3-methylbutyl dodecanoate

InChI Identifier

InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3

InChI Key

FVKRIDSRWFEQME-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCC(=O)OCCC(C)C

Average Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

Classification

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid 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

laurate ester (CHEBI:87343 )
fatty acid ester (CHEBI:87343 )

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 75.50%; H 12.67%; O 11.83%	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
GC-MS	3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-f04bbe3cb1e2c9229262	Spectrum
GC-MS	3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-14f4e120c1f43ffbf557	Spectrum
GC-MS	3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-f62dffce0c8412570752	Spectrum
GC-MS	3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-f04bbe3cb1e2c9229262	Spectrum
GC-MS	3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-14f4e120c1f43ffbf557	Spectrum
GC-MS	3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-f62dffce0c8412570752	Spectrum
Predicted GC-MS	3-Methylbutyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-9510000000-f2c699d5d9555f3e6808	Spectrum
Predicted GC-MS	3-Methylbutyl 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	splash10-00di-4490000000-890eb4f6da32f8a9d192	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9510000000-3335511c098abfdc885d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9100000000-927cafa748aa857ac841	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-3890000000-43a549852b91701cadf8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-2910000000-cef670e13d77b6c2b759	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9600000000-3e866b8eb7f2133332ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5590000000-30698bd94b4ed194023c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-d235b335b1f3238c338b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-95cb9567af3895ae909d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0190000000-c33f80f6eb3e4b352f94	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2690000000-755c6d7b0a03be9141e4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-2900000000-2bed9451bc301dd51550	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55315

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61386

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37372

CRC / DFC (Dictionary of Food Compounds) ID

CPX59-D:KQY69-C

EAFUS ID

1836

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

rw1003691

SuperScent ID

61386

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
beer	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
brandy	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
rum	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
wine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.