Showing Compound 3-Methylbutyl decanoate (FDB018371)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:40 UTC

Update date

2015-07-21 06:27:28 UTC

Primary ID

FDB018371

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylbutyl decanoate

Description

3-Methylbutyl decanoate 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 decanoate.

CAS Number

2306-91-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methylbutyl decanoic acid	Generator
3-Methylbuthyl ester pentadecanoic acid	HMDB
Decanoic acid, 3-methylbutyl ester	HMDB
iso-Amyl N-decanoate	HMDB
Isoamyl caprate	HMDB
Isoamyl decanoate	HMDB
Isopentyl decanoate	HMDB
Pentadecanoic acid, 3-methylbutyl ester	HMDB
3-Methylbutyl decanoate	db_source
Decanoic Acid, 3-methylbutyl Ester	biospider
Iso-amyl n-decanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00058 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.35	ChemAxon
logS	-5.6	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	12	ChemAxon
Refractivity	72.67 m³·mol⁻¹	ChemAxon
Polarizability	31.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H30O2

IUPAC name

3-methylbutyl decanoate

InChI Identifier

InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3

InChI Key

XDOGFYDZGUDBQY-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCC(=O)OCCC(C)C

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

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

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.33%; H 12.47%; O 13.20%	DFC
Melting Point	Not Available
Boiling Point	Bp 282°	DFC
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	d 0.86	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methylbutyl decanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-8e85dfbed007816b0393	Spectrum
GC-MS	3-Methylbutyl decanoate, non-derivatized, GC-MS Spectrum	splash10-0006-0290000000-318165704bcbc44f298c	Spectrum
GC-MS	3-Methylbutyl decanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-587d40b1493d6deab483	Spectrum
GC-MS	3-Methylbutyl decanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-8e85dfbed007816b0393	Spectrum
GC-MS	3-Methylbutyl decanoate, non-derivatized, GC-MS Spectrum	splash10-0006-0290000000-318165704bcbc44f298c	Spectrum
GC-MS	3-Methylbutyl decanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-587d40b1493d6deab483	Spectrum
Predicted GC-MS	3-Methylbutyl decanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i0-9500000000-77523a2c3ee4d2bdb556	Spectrum
Predicted GC-MS	3-Methylbutyl decanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methylbutyl decanoate, 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	splash10-0006-4590000000-34cc667b49fdc4caec20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9510000000-ab0a942d7cf842fa83c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9100000000-210941c709bca9b87f85	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6x-3890000000-139700a36e656eff8c01	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-2910000000-ebd93a16d51c42c4da6d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbc-9600000000-21b5c511be9fbaf684ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-7690000000-5e065cda772320bba9ea	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9200000000-e7ec1e52c497b44d8bbe	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4fc053aa92af2a9392b0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0290000000-35dfa0a9464d6012b11d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2690000000-d3b2c96c2ca521db0f26	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kor-5900000000-3ad1b72a1884849bf2e8	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

67858

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

75320

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38907

CRC / DFC (Dictionary of Food Compounds) ID

HCQ58-J:LJZ42-I

EAFUS ID

Not Available

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

rw1001591

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
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana	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.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cognac	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.