ChemFOnt: Showing chemical card for (±)-2-Methylbutanoic acid (CFc000335561)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:11 UTC

Chemfont ID

CFc000335561

Molecule Identification

Common Name

(±)-2-Methylbutanoic acid

Definition

Present in angelica root oil and coffee. Flavouring agent, e.g. for Roquefort cheese. (±)-2-Methylbutanoic acid is found in coffee and coffee products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methybutyric acid	ChEBI
alpha-Methyl butyric acid	ChEBI
alpha-Methylbutyric acid	ChEBI
Butane-2-carboxylic acid	ChEBI
Methylethylacetic acid	ChEBI
2-Methylbutyric acid	Kegg
2-Methybutyrate	Generator
a-Methyl butyrate	Generator
a-Methyl butyric acid	Generator
alpha-Methyl butyrate	Generator
Α-methyl butyrate	Generator
Α-methyl butyric acid	Generator
a-Methylbutyrate	Generator
a-Methylbutyric acid	Generator
alpha-Methylbutyrate	Generator
Α-methylbutyrate	Generator
Α-methylbutyric acid	Generator
Butane-2-carboxylate	Generator
Methylethylacetate	Generator
2-Methylbutyrate	Generator
Ethylmethylacetate	Generator
(+/-)-2-methylbutyrate	HMDB
(+/-)-2-methylbutyric acid	HMDB
2-Ethylpropionate	HMDB
2-Ethylpropionic acid	HMDB
2-Methyl butyrate	HMDB
2-Methyl butyric acid	HMDB
2-Methylbutanoate	HMDB, Generator
2-Methylbutanoic acid	HMDB
D-2-Methyl butyrate	HMDB
D-2-Methyl butyric acid	HMDB
DL-2-Methy butyrate	HMDB
DL-2-Methy butyric acid	HMDB
DL-2-Methylbutyrate	HMDB
DL-2-Methylbutyric acid	HMDB
2-Methylbutyrate, (+-)-isomer	MeSH, HMDB
2-Methylbutyrate, sodium salt	MeSH, HMDB
RS-2-Methylbutyrate	MeSH, HMDB
Ethylmethylacetic acid	ChEBI

Chemical Formula

C₅H₁₀O₂

Average Molecular Weight

102.1317

Monoisotopic Molecular Weight

102.068079564

IUPAC Name

2-methylbutanoic acid

Traditional Name

(+-)-2-methylbutyrate

CAS Registry Number

600-07-7

SMILES

CCC(C)C(O)=O

InChI Identifier

InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChI Key

WLAMNBDJUVNPJU-UHFFFAOYSA-N

Chemical Taxonomy

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

methylbutyric acid (CHEBI:37070 )
Branched fatty acids (LMFA01020072 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0002176)

Food

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	57.2 g/L	ALOGPS
logP	1.47	ALOGPS
logP	1.46	ChemAxon
logS	-0.25	ALOGPS
pKa (Strongest Acidic)	4.97	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	26.45 m³·mol⁻¹	ChemAxon
Polarizability	10.98 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