AromaDb: A Database of Plant's Aroma Molecules

3-Octanol Details

: IUPAC Name
octan-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
589-98-0
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID11527
Molecular Weight (mg/mol)130.228
Molecular FormulaC8H18O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Nameoctan-3-ol
Canonical SMILESCCCCCC(O)CC
PUBCHEM IUPAC INCHIKEYNMRPBPVERJPACX-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.475

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.784
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.23399 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
1 589-98-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 589-98-0 3-Octanol

Compound Image


2D Structure

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(External database - ChemAxon)