AromaDb: A Database of Plant's Aroma Molecules

Cis-beta-ocimene Details

: IUPAC Name
(3Z)-3,7-dimethylocta-1,3,6-triene
:Chemical Class
:CAS Registry Number
3338-55-4
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID5320250
Molecular Weight (mg/mol)136.234
Molecular FormulaC10H16
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
IUPAC Name(3Z)-3,7-dimethylocta-1,3,6-triene
Canonical SMILESC=C/C(C)=C/C/C=C(C)/C
PUBCHEM IUPAC INCHIKEYIHPKGUQCSIINRJ-NTMALXAHSA-N
Solubility Level3
Vapour Pressure0.017

Absorption and Metabolism information

XLOGP3 AA4.3
CACTVS TPSA0
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.634
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.21143 g/kg_body_weight
Ocular IrritancyModerate
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 3338-55-4
2 3338-55-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3338-55-4 Cis-beta-ocimene

Compound Image


2D Structure

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(External database - ChemAxon)