3-Hepten-2-One Details
: IUPAC Name
(E)-hept-3-en-2-one
:Chemical Class
Ketone
:CAS Registry Number
:Description
:Fragrance Type
grass
Physical and Chemical properties
PUBCHEM ID | 5364578 |
Molecular Weight (mg/mol) | 112.17 |
Molecular Formula | C7H12O |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 3 |
IUPAC Name | (E)-hept-3-en-2-one |
Canonical SMILES | CCC/C=C/C(C)=O |
PUBCHEM IUPAC INCHIKEY | JHHZQADGLDKIPM-AATRIKPKSA-N |
Solubility Level | 4 |
Vapour Pressure | 0.811 |
Absorption and Metabolism information
XLOGP3 AA | 1.7 |
CACTVS TPSA | 17.1 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 0 |
AlogP98 | 1.908 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Single-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Multi-Carcinogen |
Rat Male FDA | Multi-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 1.34299 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 |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
---|
1 |
|
|
|
|
|
|
Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
---|
1 | | |
|
|
3-Hepten-2-One |