AromaDb: A Database of Plant's Aroma Molecules

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 ID11513
Molecular Weight (mg/mol)116.201
Molecular FormulaC7H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Nameheptan-4-ol
Canonical SMILESCCCC(O)CCC
PUBCHEM IUPAC INCHIKEYYVBCULSIZWMTFY-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.108

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.328
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.7877 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 589-55-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 589-55-9 4-Heptanol

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures