Showing Compound 5-Methylhexanoic acid (FDB008226)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:59 UTC

Update date

2019-11-26 03:02:18 UTC

Primary ID

FDB008226

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Methylhexanoic acid

Description

5-Methylhexanoic acid, also known as 5-methylhexanoate or isoamylacetic acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 5-Methylhexanoic acid.

CAS Number

628-46-6

Structure

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

Synonyms

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Synonym	Source
5-Methyl hexanoic acid	HMDB
5-Methyl-hexanoate	Generator
5-Methyl-hexanoic acid	HMDB
5-Methylcaproic acid	HMDB
5-Methylhexanoate	Generator
5-Methylhexanoic acid	MeSH
5-Methylhexylic acid	MeSH
FEMA 3572	HMDB
Hexanoic acid, 5-methyl-	biospider
Isoamylacetic acid	MeSH

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.93 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	5.15	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	4	ChemAxon
Refractivity	35.62 m³·mol⁻¹	ChemAxon
Polarizability	15.09 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

C7H14O2

IUPAC name

5-methylhexanoic acid

InChI Identifier

InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChI Key

MHPUGCYGQWGLJL-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCCC(O)=O

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

Classification

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
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 (LMFA01020083 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 216°	DFC
Charge	Not Available
Density	d19 0.92	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	<-25 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	5-Methylhexanoic acid, non-derivatized, GC-MS Spectrum	splash10-03kl-9000000000-af743c0a8f14eb41ed52	Spectrum
GC-MS	5-Methylhexanoic acid, non-derivatized, GC-MS Spectrum	splash10-03kl-9000000000-af743c0a8f14eb41ed52	Spectrum
Predicted GC-MS	5-Methylhexanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-e7306f769ac61f12628e	Spectrum
Predicted GC-MS	5-Methylhexanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0076-9200000000-00ec537096735dd3b1e3	Spectrum
Predicted GC-MS	5-Methylhexanoic 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	splash10-03di-3900000000-bfa9a7a3db66d150dbc2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ki-9400000000-dcb6e952f3f7f83bf172	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-28eae882af9ddc3a8052	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-4a7071092b0c5888f12a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ti-5900000000-348faa5c251183ed42a6	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-5635eadf9f7ccf949494	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-15e971f62c6f60955c4a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-4900000000-b6eba64dcae640bab14d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-9dbadf114a000d6e0b38	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06s9-9200000000-725f7efc34976d78da7e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052p-9000000000-f5747a13da29e27b75e6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d86ee91ed2bb582b7524	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11839

ChEMBL ID

CHEMBL3182412

KEGG Compound ID

Not Available

Pubchem Compound ID

12344

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31595

CRC / DFC (Dictionary of Food Compounds) ID

DDR62-A:DDR62-A

EAFUS ID

2359

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

rw1036871

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

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Food	Content Range	Average	Reference

Black tea	Expected but not quantified	Not Available	DFC CODES
Green tea	Expected but not quantified	Not Available	DFC CODES
Herbal tea	Expected but not quantified	Not Available	DFC CODES
Red tea	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 4 of 4 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
cheese	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	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.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.