AromaDb: A Database of Plant's Aroma Molecules

4-Hydroxy-2-Methylacetophenone Details

: IUPAC Name
1-(4-hydroxy-2-methylphenyl)ethanone
:Chemical Class
Ketone
:CAS Registry Number
875-59-2
:Description

:Fragrance Type
almond

Physical and Chemical properties

PUBCHEM ID70133
Molecular Weight (mg/mol)150.174
Molecular FormulaC9H10O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name1-(4-hydroxy-2-methylphenyl)ethanone
Canonical SMILESCC(=O)c1ccc(O)cc1C
PUBCHEM IUPAC INCHIKEYIAMNVCJECQWBLZ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-3.031

Absorption and Metabolism information

XLOGP3 AA1.6
CACTVS TPSA37.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.814
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.612386 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

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
1 875-59-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 875-59-2 4-Hydroxy-2-Methylacetophenone

Compound Image


2D Structure

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