Showing Compound 3-Methylbutyl octanoate (FDB018138)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:31 UTC

Update date

2019-11-26 03:15:46 UTC

Primary ID

FDB018138

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylbutyl octanoate

Description

3-Methylbutyl octanoate, also known as isoamyl caprylate or isopentyl octanoate, 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 octanoate.

CAS Number

2035-99-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Isoamyl caprylate	ChEBI
Isoamyl octanoate	ChEBI
Isopentyl octanoate	ChEBI
Octanoic acid isopentyl ester	ChEBI
Isoamyl caprylic acid	Generator
Isoamyl octanoic acid	Generator
Isopentyl octanoic acid	Generator
Octanoate isopentyl ester	Generator
3-Methylbutyl octanoic acid	Generator
FEMA 2080	HMDB
iso-Amyl N-octanoate	HMDB
Isoamyl octylate	HMDB
Isopentyl alcohol, octanoate	HMDB
Isopentyl octylate	HMDB
N-Caprylic acid isoamyl ester	HMDB
Octanoic acid, 3-methylbutyl ester	HMDB
Octanoic acid, isoamyl ester	HMDB
Octanoic acid, isopentyl ester	HMDB
3-Methylbutyl octanoate	db_source
Iso-amyl n-octanoate	biospider
N-caprylic acid isoamyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.46	ChemAxon
logS	-4.6	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	10	ChemAxon
Refractivity	63.47 m³·mol⁻¹	ChemAxon
Polarizability	27.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H26O2

IUPAC name

3-methylbutyl octanoate

InChI Identifier

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3

InChI Key

XKWSWANXMRXDES-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(=O)OCCC(C)C

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

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

fatty acid ester (CHEBI:87536 )
Wax monoesters (LMFA07010682 )

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 72.85%; H 12.23%; O 14.93%	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	d 0.86	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum	splash10-014i-0090000000-50c5d7b2b94014e2f073	Spectrum
GC-MS	3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-2e391c2db5cea0812e66	Spectrum
GC-MS	3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-6cbd60a7151403d7df2e	Spectrum
GC-MS	3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum	splash10-014i-0090000000-50c5d7b2b94014e2f073	Spectrum
GC-MS	3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-2e391c2db5cea0812e66	Spectrum
GC-MS	3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-6cbd60a7151403d7df2e	Spectrum
Predicted GC-MS	3-Methylbutyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i1-9200000000-db754c1147f25ab9e974	Spectrum
Predicted GC-MS	3-Methylbutyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methylbutyl octanoate, 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	splash10-014i-6690000000-c9be7f6ab43e3d3a1172	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9300000000-c892a35e4c90ed17c08c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-fc24c4e0efd44f05df1b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-3890000000-71abe12b0bab74131cbe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-4910000000-ffc8e2e29f7585913e6c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054p-9300000000-6543e46f8aa78111bfd1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-9250000000-bca3c2122b247ef45d3c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-cca66c108263debda2b4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-6f52f45e34e3f751507a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1190000000-8e59ffdbee80417818a0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-3970000000-45814e00c2bdecadf126	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-8900000000-fde0407b7cf1c47f077c	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

15423

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

16255

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38729

CRC / DFC (Dictionary of Food Compounds) ID

CVZ57-B:LGT43-K

EAFUS ID

1840

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

rw1019811

SuperScent ID

16255

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