FComEx: 2-Methylpropanoic acid (PC000539)

Record Information

Version

1.0

Creation date

2015-10-09 22:31:14 UTC

Update date

2017-01-19 02:36:27 UTC

FoodComEx ID

PC000539

FoodDB Record

FDB003277

Chemical Information

Name

2-Methylpropanoic acid

Description

Present in apple, morello cherry, guava fruit, wine grapes, pineapple, crispbread, other breads, cheeses, wines, scallop and several essential oils, e.g. Roman chamomile. Acid and simple esters used as flavouring agents Isobutyric acid is a carboxylic or short chain fatty acid with characteristic sweat-like smell. Small amount of isobutyrate is generated via microbial (gut) metabolism. Small amounts may also be found in certain foods or fermented beverages. There is anosmia (genetic inability to smell) for the odor of isobutyric acid with a frequency of about 2.5%. (OMIM 207000). Isobutyric acid is slightly soluble in water but much more soluble in ethanol, ether and organic solvents. Isobutyric acid can affect people if breathed in and may be absorbed through the skin. Contact can irritate and burn the skin and eyes. Breathing Isobutyric acid can irritate the nose, throat and lungs causing coughing, wheezing and/or shortness of breath.; Isobutyric acid is an isomer of n-butyric acid; they have the same chemical formula C4H8 O2 but a different structure.; Isobutyric acid, also known as 2-methylpropanoic acid, is a carboxylic acid with structural formula (CH3)2-CH-COOH. It is found in the free state in carobs (Ceratonia siliqua) and in the root of Arnica dulcis, and as an ethyl ester in croton oil.

CAS Number

79-31-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
α-methylpropanoic acid	biospider
α-methylpropionic acid	biospider
1iup	biospider
2-METHYL-propionate	Generator
2-METHYL-PROPIONIC ACID	biospider
2-Methylpropanoate	biospider
2-Methylpropionate	biospider
2-Methylpropionic acid	biospider
2-Methylpropionsaeure	ChEBI
2,2-Dimethylacetate	Generator
2,2-Dimethylacetic acid	ChEBI
533-90-4 (calcium salt)	biospider
a-Isobutyrate	Generator
a-Isobutyric acid	Generator
A-methylpropanoate	biospider
A-methylpropanoic acid	biospider
A-methylpropionate	biospider
A-methylpropionic acid	biospider
Acetic acid, dimethyl-	biospider
alpha-Isobutyrate	Generator
alpha-Isobutyric acid	ChEBI
Alpha-methylpropanoate	biospider
Alpha-methylpropanoic acid	biospider
Alpha-methylpropionate	biospider
Alpha-methylpropionic acid	biospider
ALQ	biospider
Cenex RP b2	biospider
Dimethylacetate	biospider
Dimethylacetic acid	biospider
FEMA 2222	db_source
I-butyrate	biospider
I-butyric acid	biospider
ISB	biospider
Iso-butyrate	biospider
Iso-butyric acid	biospider
iso-C3H7COOH	biospider
Isobutanoate	biospider
Isobutanoic acid	biospider
Isobuttersaeure	ChEBI
Isobutyrate	biospider
Isobutyric acid	biospider
Isobutyric acid [UN2529] [Flammable liquid]	biospider
Isobutyric acid, 8CI	db_source
Isopropylformate	biospider
Isopropylformic acid	biospider
Methylpropanoic acid	biospider
Methylpropanoic acid, 2-	biospider
Methylpropionic acid	biospider
Propanoic acid, 2-methyl-	biospider
Propionic acid, 2-methyl-	biospider
Tenox EBP 2	biospider
Tenox IBP-2	biospider
Tenox IBP-2 Grain Pr	biospider
Tenox IBP-2 Grain Pr.	biospider
α-isobutyrate	Generator
α-isobutyric acid	Generator
α-methylpropanoate	Generator
α-methylpropanoic acid	Generator
α-methylpropionate	Generator
α-methylpropionic acid	Generator

Chemical Formula

C4H8O2

IUPAC name

2-methylpropanoic acid

InChI Identifier

InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

InChI Key

KQNPFQTWMSNSAP-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(O)=O

Average Molecular Weight

88.1051

Monoisotopic Molecular Weight

88.0524295

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents