PUBCHEM ID | 8314 |
Molecular Weight (mg/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 |
XLOGP3 AA | |
CACTVS TPSA | 37.3 |
BBB Level | 2 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 1.381 |
EXT CYP2D6#Prediction | 0 |
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 |
Aerobic Biodegradability Prediction | Degradable |
Physical hazards | not classified |
Health hazards | Mild |
Environmental hazards | not classified |
Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
---|---|---|---|---|---|---|
1 | 116-53-0 |
Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
---|---|---|---|---|---|
1 | 116-53-0 | 2-Methylbutyric Acid |
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 |