1-octyl acetate Details
:
IUPAC Name
octyl acetate
:Chemical Class
Ester
:CAS Registry Number
:Description
:Fragrance Type
fruity odor
Physical and Chemical properties
| PUBCHEM ID | 8164 |
| Molecular Weight (g/mol) | 172.26 |
| Molecular Formula | C10H20O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| IUPAC Name | octyl acetate |
| Canonical SMILES | CCCCCCCCOC(=O)C |
| PUBCHEM IUPAC INCHIKEY | YLYBTZIQSIBWLI-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.4 |
| CACTVS TPSA | 26.3 Ų |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | FALSE |
| AlogP98 | 3.174 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 7.64856 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | FALSE |
| 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 |
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-fungal | 24 | https://www.sciencedirect.com/science/article/pii/S0278691517302612 | 1-octyl acetate | |
| 2 | Anti-microbial | 63 | 28794307 | 1-octyl acetate |
Compound Image
2D Structure
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