Showing Compound Methyl 3-methylbutanoate (FDB001325)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:55 UTC

Update date

2025-11-18 22:30:12 UTC

Primary ID

FDB001325

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl 3-methylbutanoate

Description

Methyl 3-methylbutanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl 3-methylbutanoate.

CAS Number

556-24-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Methyl 3-methylbutanoic acid	Generator
3-Methyl-2-oxobutanoic acid	HMDB
3-Methylbutanoic acid methyl ester	HMDB
Butanoic acid, 3-methyl-, methyl ester	HMDB
FEMA 2753	HMDB
Isovaleric acid, methyl ester	HMDB
Methyl 3-methylbutyrate	HMDB
Methyl isopentanoate	HMDB
Methyl isovalerate	HMDB
Methyl isovalerianate	HMDB
Methyl 3-methylbutanoate	db_source
Methyl isovalerate [UN2400] [Flammable liquid]	biospider

Predicted Properties

Property	Value	Source
Water Solubility	8.75 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.35	ChemAxon
logS	-1.1	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	3	ChemAxon
Refractivity	31.19 m³·mol⁻¹	ChemAxon
Polarizability	12.98 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

C6H12O2

IUPAC name

methyl 3-methylbutanoate

InChI Identifier

InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

InChI Key

OQAGVSWESNCJJT-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)CC(C)C

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

Classification

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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

Plant:

Fabaceae

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 62.04%; H 10.41%; O 27.55%	DFC
Melting Point	Not Available
Boiling Point	Bp 116-117°	DFC
Experimental Water Solubility	Not Available
Experimental logP	1.82	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 0.88	DFC
Refractive Index	n20D 1.3927	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-07204361bb9951b4e592	Spectrum
GC-MS	Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-014i-1900000000-73589b5b124cd5952eb4	Spectrum
GC-MS	Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-7f5aff59c48fa693bf95	Spectrum
GC-MS	Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-07204361bb9951b4e592	Spectrum
GC-MS	Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-014i-1900000000-73589b5b124cd5952eb4	Spectrum
GC-MS	Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-7f5aff59c48fa693bf95	Spectrum
Predicted GC-MS	Methyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9100000000-3ff699d2c612b060724a	Spectrum
Predicted GC-MS	Methyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl 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	splash10-014r-9500000000-9a850cea31d510c0fd2f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-df05a91c6a1411debb0b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-163b5d248d223ef6a091	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-5900000000-3d6c7f2a23147213d6c0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-9600000000-47805aaec95d0313c5ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05o3-9000000000-a3fffdc9068f90db5da6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-4900000000-b71bf30facabe23ac72b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9100000000-59e583f996e46c254a48	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-deeb5ac0dae597e862c6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mx-9100000000-5c09c98f52aa9459e417	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-aef3389e6457a396e1c2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-239c364de1bc6d5eb7ad	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10687

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11160

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30027

CRC / DFC (Dictionary of Food Compounds) ID

BZM14-Q:BZM15-R

EAFUS ID

2380

Dr. Duke ID

METHYL-ISOVALERATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

556-24-1

GoodScent ID

rw1021171

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

Descriptor	ID	Definition	Reference
Name	48318	flavor	DUKE
Perfumery	48318	The art of creating fragrances, playing a biological role in emotional and sensory stimulation. Therapeutically, perfumery has applications in aromatherapy, reducing stress and anxiety. Key medical uses include mood enhancement, pain management, and promoting relaxation, with certain scents exhibiting anti-anxiety and anti-depressant properties.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
apple	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strong	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.