Isoamyl-2-Methyl Butyrate Details
:
IUPAC Name
3-methylbutyl butanoate
:Chemical Class
:CAS Registry Number
106-27-4
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 7795 |
| Molecular Weight (g/mol) | 158.238 |
| Molecular Formula | C9H18O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| IUPAC Name | 3-methylbutyl butanoate |
| Canonical SMILES | CCCC(=O)OCCC(C)C |
| PUBCHEM IUPAC INCHIKEY | PQLMXFQTAMDXIZ-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.076 |
Absorption and Metabolism information
| XLOGP3 AA | 2.6 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.724 |
| 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 | 2.55659 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | DNMT1, MTR, CDKN2A, BCKDHA, BCKDHB, TP53, CASP3, BCKDK, MLH1, HDAC9, TNF, SETD2, GSTP1, BCAT1, AHCY, ESR1, HDAC1, AS3MT, BCAT2, ACSM1, ABAT, MTRR, CDH1, DHFR, BHMT2 |
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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 106-27-4 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 106-27-4 | Isoamyl-2-Methyl Butyrate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Peppermint | CIM-Madhuras | Mentha piperita CIm-Madhuras essential oil |
Compound Image
2D Structure
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