AromaDb: A Database of Plant's Aroma Molecules

Valencene Details

: IUPAC Name
(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
:Chemical Class
Alkene
:CAS Registry Number
03-07-30
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID9855795
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
IUPAC Name(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Canonical SMILESC=C(C)C2CC/C1=C/CCC(C)C1(C)C2
PUBCHEM IUPAC INCHIKEYQEBNYNLSCGVZOH-NFAWXSAZSA-N
Solubility Level2
Vapour Pressure-1.887

Absorption and Metabolism information

XLOGP3 AA5.2
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.753
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 LD500.823993 g/kg_body_weight
Ocular IrritancySevere
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 03-07-30
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 03-07-30 Valencene

Compound Image


2D Structure

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(External database - ChemAxon)