3-Octyl Acetate Details
: IUPAC Name
octan-3-yl acetate
:Chemical Class
Ester
:CAS Registry Number
4864-61-3
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 521238 |
| Molecular Weight (mg/mol) | 172.265 |
| Molecular Formula | C10H20O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| IUPAC Name | octan-3-yl acetate |
| Canonical SMILES | CCCCCC(CC)OC(C)=O |
| PUBCHEM IUPAC INCHIKEY | STZUZYMKSMSTOU-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.51 |
Absorption and Metabolism information
| XLOGP3 AA | 3.4 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 3.163 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 3.71666 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | ACHE, SLC22A6, FOS, CYP4A11, MPZ, ITGA2, FPR1, PPARG, FASN, POR, CYB5A, PTK2B, NTS, CYCS, DGKQ, SLC2A1, CAV1, CD59 |
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 | 4864-61-3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 4864-61-3 | 3-Octyl Acetate |
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 | |
| 2 | Peppermint | CIMAP-Patra | Mentha piperita CIMAP-Patra essential oil | |
| 3 | Peppermint | CIM-Indus | Mentha piperita CIM-Indus essential oil |
Compound Image
2D Structure
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