2,6-dimethyl-5-heptenal Details
: IUPAC Name
2,6-dimethylhept-5-enal
:Chemical Class
Aldehyde
:CAS Registry Number
106-72-9
:Description
:Fragrance Type
melon-like
Physical and Chemical properties
PUBCHEM ID | 61016 |
Molecular Weight (mg/mol) | 140.223 |
Molecular Formula | C9H16O |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 4 |
IUPAC Name | 2,6-dimethylhept-5-enal |
Canonical SMILES | C/C(C)=CCCC(C)C=O |
PUBCHEM IUPAC INCHIKEY | YGFGZTXGYTUXBA-UHFFFAOYSA-N |
Solubility Level | 3 |
Vapour Pressure | -0.084 |
Absorption and Metabolism information
XLOGP3 AA | 2.5 |
CACTVS TPSA | 17.1 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 2.773 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Multi-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 3.07528 g/kg_body_weight |
Ocular Irritancy | Severe |
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 |
106-72-9 |
NA |
NA |
NA |
NA |
NA |