AromaDb: A Database of Plant's Aroma Molecules

1-Hepten-3-Ol Details

: IUPAC Name
hept-1-en-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
4938-52-7
:Description

:Fragrance Type
butter

Physical and Chemical properties

PUBCHEM ID21057
Molecular Weight (mg/mol)114.185
Molecular FormulaC7H14O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Namehept-1-en-3-ol
Canonical SMILESC=CC(O)CCCC
PUBCHEM IUPAC INCHIKEYPZKFYTOLVRCMOA-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.137

Absorption and Metabolism information

XLOGP3 AA2
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.072
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.28282 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 4938-52-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4938-52-7 1-Hepten-3-Ol

Compound Image


2D Structure

Download




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