Isoamyl Isovalerate Details
:
IUPAC Name
3-methylbutyl 3-methylbutanoate
:Chemical Class
:CAS Registry Number
659-70-1
:Description
:Fragrance Type
apple
Physical and Chemical properties
| PUBCHEM ID | 12613 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 172.265 |
| Molecular Formula | C10H20O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| IUPAC Name | 3-methylbutyl 3-methylbutanoate |
| Canonical SMILES | CC(C)CCOC(=O)CC(C)C |
| PUBCHEM IUPAC INCHIKEY | XINCECQTMHSORG-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.303 |
Absorption and Metabolism information
| XLOGP3 AA | 3.1 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.976 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 3.02144 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 659-70-1 | Isoamyl Isovalerate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | sweet yarrow | Achillea ageratum essential oil |
Compound Image
2D Structure
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