5-Methylhexanenitrile Details
: IUPAC Name
5-methylhexanenitrile
:Chemical Class
:CAS Registry Number
19424-34-1
:Description
:Fragrance Type
Physical and Chemical properties
PUBCHEM ID | 29593 |
Molecular Weight (mg/mol) | 111.185 |
Molecular Formula | C7H13N |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 3 |
IUPAC Name | 5-methylhexanenitrile |
Canonical SMILES | CC(C)CCCC#N |
PUBCHEM IUPAC INCHIKEY | CHWIKAJVZUSSML-UHFFFAOYSA-N |
Solubility Level | 3 |
Vapour Pressure | 0.284 |
Absorption and Metabolism information
XLOGP3 AA | 2.1 |
CACTVS TPSA | 23.8 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 2.331 |
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 | Toxic |
Rat Oral LD50 | 0.925371 g/kg_body_weight |
Ocular Irritancy | None |
Hepatotoxic#Prediction | 1 |
Effected Human Genes | |
Ecological Information
Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
Physical hazards | not classified |
Health hazards | Mild |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
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1 |
19424-34-1 |
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