Showing Compound (±)-3-Methylpentanoic acid (FDB012545)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:14 UTC

Update date

2018-05-28 19:09:19 UTC

Primary ID

FDB012545

Secondary Accession Numbers

FDB011927

Chemical Information

FooDB Name

(±)-3-Methylpentanoic acid

Description

3-Methylpentanoic acid, also known as 3-methyl-pentanoate or 3-methyl-N-valeric acid, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a significant number of articles have been published on 3-Methylpentanoic acid.

CAS Number

105-43-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
2-Methylbutane-1-carboxylic acid	ChEBI
3-Ethylbutanoic acid	ChEBI
3-Methyl-N-valeric acid	ChEBI
3-Methyl-pentanoic acid	ChEBI
beta-Methylvaleric acid	ChEBI
2-Methylbutane-1-carboxylate	Generator
3-Ethylbutanoate	Generator
3-Methyl-N-valerate	Generator
3-Methyl-pentanoate	Generator
b-Methylvalerate	Generator
b-Methylvaleric acid	Generator
beta-Methylvalerate	Generator
Β-methylvalerate	Generator
Β-methylvaleric acid	Generator
3-Methylpentanoate	Generator
3-Methylvalerate	MeSH
(+/-)-3-methylvaleric acid	HMDB
3-Methyl pentanoic acid	HMDB
3-Methyl-N-pentanoic acid	HMDB
3-Methyl-valeric acid	HMDB
3-Methylvaleric acid	HMDB
FEMA 3437	HMDB
Sec-butylacetic acid	HMDB
3-Methyl valerate	Generator
(±)-3-methylpentanoate	Generator

Predicted Properties

Property	Value	Source
Water Solubility	11.8 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.65	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	5.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	31.02 m³·mol⁻¹	ChemAxon
Polarizability	12.96 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

3-methylpentanoic acid

InChI Identifier

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

InChI Key

IGIDLTISMCAULB-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)CC(O)=O

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

Classification

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Branched fatty acids (LMFA01020075 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

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

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 62.04%; H 10.41%; O 27.55%	DFC
Melting Point	Fp -41.6°	DFC
Boiling Point	Bp1 63°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	pKa 4.77 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d04 0.94	DFC
Refractive Index	n20D 1.4159	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methylpentanoic acid, non-derivatized, GC-MS Spectrum	splash10-03di-9000000000-8a3d878b35fe05000f4b	Spectrum
GC-MS	3-Methylpentanoic acid, non-derivatized, GC-MS Spectrum	splash10-03di-9000000000-8a3d878b35fe05000f4b	Spectrum
Predicted GC-MS	3-Methylpentanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056u-9000000000-318eb76e353273e5846a	Spectrum
Predicted GC-MS	3-Methylpentanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i0-9200000000-f8ec68e1e91f314d8b0c	Spectrum
Predicted GC-MS	3-Methylpentanoic acid, 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	splash10-014j-9500000000-059555b2c2a9844af47e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-58c50fd03739d3c6595b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-3e33c2e5a031e92e9dfb	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-6900000000-c98704594b01b1bc0e59	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-9500000000-1170333b75340cdf6f09	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1e3d398ee43f40e78cd9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9200000000-444469e888719ecb98b9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-caa8e7677f7261df4bab	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-890204fa77b093e8469a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-edfcd1d43506b2018be2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9200000000-ad7fcc5179e68c2e781e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7aefa5b10dd0712dc0a7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7469

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7755

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33774

CRC / DFC (Dictionary of Food Compounds) ID

HBV62-Y:HHW39-R

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (±)-3-Methylpentanoic acid (FDB012545)

Structure for FDB012545 ((±)-3-Methylpentanoic acid)