AromaDb: A Database of Plant's Aroma Molecules

Methyl Thymol Details

: IUPAC Name
2-methoxy-4-methyl-1-propan-2-ylbenzene
:Chemical Class
Alcohol
:CAS Registry Number
1076-56-8
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID14104
Molecular Weight (mg/mol)164.244
Molecular FormulaC11H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name2-methoxy-4-methyl-1-propan-2-ylbenzene
Canonical SMILESCOc1cc(C)ccc1C(C)C
PUBCHEM IUPAC INCHIKEYLSQXNMXDFRRDSJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.481

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA9.2
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.493
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.01993 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesGPT,ELN,ELANE,ACHE,TRPA1,AKR1A1,ALDH9A1,TRPV3,DSPP

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 1076-56-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1076-56-8 Methyl Thymol

Compound Image


2D Structure

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(External database - ChemAxon)