Showing Compound 4-Methyl-2-pentenoic acid (FDB008176)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:57 UTC

Update date

2019-11-26 03:02:13 UTC

Primary ID

FDB008176

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methyl-2-pentenoic acid

Description

4-Methyl-2-pentenoic 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 small amount of articles have been published on 4-Methyl-2-pentenoic acid.

CAS Number

10321-71-8

Structure

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

Synonyms

Synonym	Source
4-Methyl-2-pentenoate	Generator
(2E)-4-Methylpent-2-enoic acid	HMDB
3-Isopropyl acrylic acid	HMDB
3-Isopropylacrylic acid	HMDB
4-Methyl-(2E)-2-pentenoic acid	HMDB
4-Methylpent-2-en-1-Oic acid	HMDB
(2E)-4-methylpent-2-enoic acid	biospider
2-Pentenoic acid, 4-methyl-	biospider
2-pentenoic acid, 4-methyl-, (2E)-	biospider
3-isopropyl Acrylic Acid	biospider
4-Methyl-(2e)-2-pentenoic acid	HMDB
4-Methylpent-2-en-1-oic acid	biospider

Predicted Properties

Property	Value	Source
Water Solubility	8.5 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.65	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	5.12	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	2	ChemAxon
Refractivity	32.11 m³·mol⁻¹	ChemAxon
Polarizability	12.22 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

C6H10O2

IUPAC name

(2Z)-4-methylpent-2-enoic acid

InChI Identifier

InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3-

InChI Key

QAOXMQCWUWZZNC-ARJAWSKDSA-N

Isomeric SMILES

CC(C)\C=C/C(O)=O

Average Molecular Weight

114.1424

Monoisotopic Molecular Weight

114.068079564

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
Unsaturated 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

Not Available

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 63.14%; H 8.83%; O 28.03%	DFC
Melting Point	35 oC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	pKa 4.7 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Methyl-2-pentenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-07ov-9000000000-966f4247b10250d6f5bf	Spectrum
Predicted GC-MS	4-Methyl-2-pentenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9300000000-9498008ccd136d16dfcf	Spectrum
Predicted GC-MS	4-Methyl-2-pentenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Methyl-2-pentenoic 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	splash10-00kb-9200000000-e3fdbe3deb2229b6147b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066s-9100000000-fd1ed7451f58bfdd4ca4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-0cd4655f00f72f068797	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-83d8a672cec6d8735881	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xs-9500000000-f67a28ef1ade2d0abb54	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-9000000000-1fb23442d5f72365c1d3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-ba427c32d438e784e3e5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-134bd205c78539edb0a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9000000000-73bdc5c0f8907d8d2694	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-7900000000-096944b52b1551e96a21	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-97bf4eb3332462c6622e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gdj-9000000000-9e5bd72bcd9d3adc5d7c	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10289039

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12216200

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31561

CRC / DFC (Dictionary of Food Compounds) ID

DDF31-I:DDF31-I

EAFUS ID

2449

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

rw1516231

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