3,7-dimethyl octanal Details
: IUPAC Name
3,7-Dimethyloctanal
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
fruity
Physical and Chemical properties
PUBCHEM ID | 110747 |
Molecular Weight (mg/mol) | 156.27 |
Molecular Formula | C10H20O |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 0 |
IUPAC Name | 3,7-Dimethyloctanal |
Canonical SMILES | CC(C)CCC[C@H](C)CC=O |
PUBCHEM IUPAC INCHIKEY | UCSIFMPORANABL-JTQLQIEISA-N |
Solubility Level | 3 |
Vapour Pressure | -0.372 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 91.06 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 3.268 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Multi-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 | 3.73231 |
Ocular Irritancy | None |
Hepatotoxic#Prediction | 0 |
Effected Human Genes | NA |
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 | | |
|
|
3,7-dimethyl octanal |