1-Octen-3-Yl Acetate Details
: IUPAC Name
oct-1-en-3-yl acetate
:Chemical Class
Ester
:CAS Registry Number
06-10-42
:Description
:Fragrance Type
Physical and Chemical properties
PUBCHEM ID | 17121 |
Molecular Weight (mg/mol) | 170.249 |
Molecular Formula | C10H18O2 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 7 |
IUPAC Name | oct-1-en-3-yl acetate |
Canonical SMILES | C=CC(CCCCC)OC(C)=O |
PUBCHEM IUPAC INCHIKEY | DOJDQRFOTHOBEK-UHFFFAOYSA-N |
Solubility Level | 3 |
Vapour Pressure | -0.749 |
Absorption and Metabolism information
XLOGP3 AA | 3.1 |
CACTVS TPSA | 26.3 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 2.907 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Single-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Non-Toxic |
Rat Oral LD50 | 3.22494 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 | None |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
---|
1 |
06-10-42 |
|
|
|
|
|
2 |
06-10-42 |
NA |
NA |
NA |
NA |
NA |
Plant Variety and Essential oils