AromaDb: A Database of Plant's Aroma Molecules

1-octen-3-01 Details

: IUPAC Name
(3S)-oct-1-en-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID2724898
Molecular Weight (mg/mol)128.212
Molecular FormulaC8H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Name(3S)-oct-1-en-3-ol
Canonical SMILESC=CC(O)CCCCC
PUBCHEM IUPAC INCHIKEYVSMOENVRRABVKN-MRVPVSSYSA-N
Solubility Level4
Vapour Pressure-0.648

Absorption and Metabolism information

XLOGP3 AA2.6
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.528
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 ToxicityNon-Toxic
Rat Oral LD501.37649 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1-octen-3-01

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Broadleaved lavender, spike lavender or Portuguese lavender Lavandula latifolia essential oil

Compound Image


2D Structure

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