AromaDb: A Database of Plant's Aroma Molecules

2,3-Dihydrotoluene Details

: IUPAC Name
1-Methyl-1,3-cyclohexadiene
:Chemical Class
Alkene
:CAS Registry Number
30640-46-1
:Description

:Fragrance Type
fruity aroma

Physical and Chemical properties

PUBCHEM ID121731
Molecular Weight (mg/mol)94.157
Molecular FormulaC7H10
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name1-Methyl-1,3-cyclohexadiene
Canonical SMILESC/C1=C/C=CCC1
PUBCHEM IUPAC INCHIKEYQMFJIJFIHIDENY-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure1.427

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level1
Absorption Level1
EXT PPB#Prediction1
AlogP982.294
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.18057
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

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 30640-46-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 30640-46-1 2,3-Dihydrotoluene

Compound Image


2D Structure

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