2-Methylbutyric Acid Details

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Physical and Chemical properties

PUBCHEM ID	8314
Molecular Weight (g/mol)	102.132
Molecular Formula	C5H10O2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
IUPAC Name	2-methylbutanoic acid
Canonical SMILES	CCC(C)C(=O)O
PUBCHEM IUPAC INCHIKEY	WLAMNBDJUVNPJU-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	37.3
BBB Level	2
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	1.381
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Single-Carcinogen
Rat Female FDA	Multi-Carcinogen
Rat Male FDA	Single-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	1.56049 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	1
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Mild
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Scotch spearmint	MCAS-2	Mentha X gracilis MCAS-2 essential oil
2	Scotch spearmint	Pratik	Mentha x gracilis Pratik essential oil