4-Heptanol Details
: IUPAC Name
heptan-4-ol
:Chemical Class
Alcohol
:CAS Registry Number
589-55-9
:Description
:Fragrance Type
grass
Physical and Chemical properties
PUBCHEM ID | 11513 |
Molecular Weight (mg/mol) | 116.201 |
Molecular Formula | C7H16O |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 4 |
IUPAC Name | heptan-4-ol |
Canonical SMILES | CCCC(O)CCC |
PUBCHEM IUPAC INCHIKEY | YVBCULSIZWMTFY-UHFFFAOYSA-N |
Solubility Level | 4 |
Vapour Pressure | 0.108 |
Absorption and Metabolism information
XLOGP3 AA | |
CACTVS TPSA | 20.2 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 2.328 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Multi-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 | 2.7877 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 |
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1 |
589-55-9 |
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Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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1 | | |
|
589-55-9 |
4-Heptanol |