AromaDb: A Database of Plant's Aroma Molecules

2-Acetyl-4-methylphenol Details

: IUPAC Name
2-Hydroxy-5-methylacetophenone
:Chemical Class
:CAS Registry Number
1450-72-2
:Description

:Fragrance Type
herbaceous aroma

Physical and Chemical properties

PUBCHEM ID15068
Molecular Weight (mg/mol)150.179
Molecular FormulaC9H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
IUPAC Name2-Hydroxy-5-methylacetophenone
Canonical SMILESCC(=O)c1cc(C)ccc1O
PUBCHEM IUPAC INCHIKEYYNPDFBFVMJNGKZ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.357

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA68.28
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.814
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.57894
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 1450-72-2
2 1450-72-2
3 1450-72-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1450-72-2 2-Acetyl-4-methylphenol

Compound Image


2D Structure

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