Showing Compound 2-Methylpropyl 3-methylbutanoate (FDB017250)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:58 UTC

Update date

2019-11-26 03:14:32 UTC

Primary ID

FDB017250

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylpropyl 3-methylbutanoate

Description

2-Methylpropyl 3-methylbutanoate 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 2-Methylpropyl 3-methylbutanoate.

CAS Number

589-59-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methylpropyl 3-methylbutanoic acid	Generator
2-Methylpropyl 3-methylbutyrate	HMDB
2-Methylpropyl isovalerate	HMDB
2-Methylpropyl-3-methylbutyrate	HMDB
Butanoic acid, 3-methyl-, 2-methylpropyl ester	HMDB
FEMA 3369	HMDB
Isobutyl 3-methylbutanoate	HMDB
Isobutyl 3-methylpropanoate	HMDB
Isobutyl isopentanoate	HMDB
Isobutyl isovalerate	HMDB
Isobutylisovalerate	HMDB
Isovaleric acid, isobutyl ester	HMDB
2-Methylpropyl 3-methylbutanoate	db_source
2-methylpropyl-3-methylbutyrate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.09 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.6	ChemAxon
logS	-2.2	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	5	ChemAxon
Refractivity	44.93 m³·mol⁻¹	ChemAxon
Polarizability	18.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H18O2

IUPAC name

2-methylpropyl 3-methylbutanoate

InChI Identifier

InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

KEBDNKNVCHQIJU-UHFFFAOYSA-N

Isomeric SMILES

CC(C)COC(=O)CC(C)C

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

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

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

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 68.31%; H 11.46%; O 20.22%	DFC
Melting Point	Not Available
Boiling Point	Bp 171°	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	d20 0.87	DFC
Refractive Index	n20D 1.4057	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methylpropyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-cb32bcc11630e225cb11	Spectrum
GC-MS	2-Methylpropyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4r-9000000000-1e5622a34261a1d42c75	Spectrum
GC-MS	2-Methylpropyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4r-9000000000-336ea180a0659bc877c5	Spectrum
GC-MS	2-Methylpropyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-cb32bcc11630e225cb11	Spectrum
GC-MS	2-Methylpropyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4r-9000000000-1e5622a34261a1d42c75	Spectrum
GC-MS	2-Methylpropyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4r-9000000000-336ea180a0659bc877c5	Spectrum
Predicted GC-MS	2-Methylpropyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4u-9100000000-2aa467fa5cb68bdd2cdd	Spectrum
Predicted GC-MS	2-Methylpropyl 3-methylbutanoate, 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-5900000000-ad17365bef5cd6deb795	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9100000000-5fc02c3309b6e294b543	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c87c8f94d8459f551607	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-7900000000-80d78435526378120be9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kai-9500000000-dcce29b6342309f2ac53	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9000000000-4986b70623b6cec5e5a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9300000000-288aa2aafe59e2c58e1b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-9400000000-e532ebca1a3ee73d61dc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-413137e11fc995f20682	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4u-9100000000-21e457ff7898fa5df3e8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9000000000-f3527d00317f1380b79d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a3fd2c5e9466451dab4e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11030

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11514

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38040

CRC / DFC (Dictionary of Food Compounds) ID

BZM14-Q:KWR33-U

EAFUS ID

2485

Dr. Duke ID

ISOBUTYL-ISOVALERATE|ISOBUTYL-ISOVALERIANATE|2-METHYLPROPYL-3-METHYL-BUTYRATE

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

rw1000631

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