Showing Compound 2-Methylpropyl hexanoate (FDB015086)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2019-11-26 03:11:10 UTC

Primary ID

FDB015086

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylpropyl hexanoate

Description

2-Methylpropyl hexanoate, also known as isobutyl caproate, 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 significant number of articles have been published on 2-Methylpropyl hexanoate.

CAS Number

105-79-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Hexanoic acid 2-methylpropyl ester	ChEBI
Isobutyl caproate	ChEBI
Hexanoate 2-methylpropyl ester	Generator
Isobutyl caproic acid	Generator
2-Methylpropyl hexanoic acid	Generator
2-Methyl-1-propyl caproate	HMDB
FEMA 2202	HMDB
Hexanoic acid, 2-methylpropyl ester	HMDB
Hexanoic acid, isobutyl ester	HMDB
iso-Butyl N-hexanoate	HMDB
Isobutyl hexanoate	HMDB
N-Caproic acid isobutyl ester	HMDB
2-Methylpropyl hexanoate	db_source
Iso-butyl n-hexanoate	biospider
N-caproic acid isobutyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.2	ChemAxon
logS	-3	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	7	ChemAxon
Refractivity	49.59 m³·mol⁻¹	ChemAxon
Polarizability	21.17 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

C10H20O2

IUPAC name

2-methylpropyl hexanoate

InChI Identifier

InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3

InChI Key

UXUPPWPIGVTVQI-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)OCC(C)C

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

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:87421 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.72%; H 11.70%; O 18.58%	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	2-Methylpropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0a4m-9100000000-83cdb3222e6258087562	Spectrum
GC-MS	2-Methylpropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0a4m-9000000000-2cad1057395421f637d5	Spectrum
GC-MS	2-Methylpropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0a4m-9100000000-83cdb3222e6258087562	Spectrum
GC-MS	2-Methylpropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0a4m-9000000000-2cad1057395421f637d5	Spectrum
Predicted GC-MS	2-Methylpropyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4m-9100000000-a8e36c9c89d08520f9af	Spectrum
Predicted GC-MS	2-Methylpropyl hexanoate, 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	splash10-0ab9-9600000000-f734de850becb38fc513	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-4d34639d3209ae6fe836	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2364084f8fb6b0fd98fc	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dj-7900000000-54c0ce3f2ad77db61646	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xs-9500000000-682bfea34bf9db6accf0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0597-9100000000-c36d88fec91b8d5cc4cb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9100000000-de60abec08e0f52e00f5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-cc3fb33a5db698a96b16	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6970b068d9092f487c04	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-9ba6708859b992304dba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-9000000000-50b54676a94ad671c599	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-60ec3ea3773d01092fe8	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7487

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7775

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36228

CRC / DFC (Dictionary of Food Compounds) ID

JJQ79-J:JYC13-U

EAFUS ID

1871

Dr. Duke ID

ISOBUTYL-CAPROATE

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

rw1013501

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