3-Methylbutyric Acid Details
: IUPAC Name
3-methylbutanoic acid
:Chemical Class
Acid
:CAS Registry Number
503-74-2
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 10430 |
| 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 | 3-methylbutanoic acid |
| Canonical SMILES | CC(C)CC(=O)O |
| PUBCHEM IUPAC INCHIKEY | GWYFCOCPABKNJV-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.351 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 37.3 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.17 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.421 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 503-74-2 | 3-Methylbutyric Acid |
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 |
Compound Image
2D Structure
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