AromaDb: A Database of Plant's Aroma Molecules

Methyl Carvacrol Details

: IUPAC Name
2-methoxy-1-methyl-4-propan-2-ylbenzene
:Chemical Class
:CAS Registry Number
6379-73-3
:Description

:Fragrance Type
carrot

Physical and Chemical properties

PUBCHEM ID80790
Molecular Weight (mg/mol)164.244
Molecular FormulaC11H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name2-methoxy-1-methyl-4-propan-2-ylbenzene
Canonical SMILESCOc1cc(C(C)C)ccc1C
PUBCHEM IUPAC INCHIKEYYVLHTQPPMZOCOW-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.419

Absorption and Metabolism information

XLOGP3 AA3.4
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 FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.428163 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human Genes

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 6379-73-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6379-73-3 Methyl Carvacrol

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)