AromaDb: A Database of Plant's Aroma Molecules

2-Butanone, 3-hydroxy-4-phenyl- Details

: IUPAC Name
3-Hydroxy-4-phenylbutan-2-one
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
Fruity aroma??????

Physical and Chemical properties

PUBCHEM ID6428929
Molecular Weight (mg/mol)164.206
Molecular FormulaC10H12O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC Name3-Hydroxy-4-phenylbutan-2-one
Canonical SMILESCC(=O)[C@@H](O)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYQBCUUJGHWFKMDC-JTQLQIEISA-N
Solubility Level4
Vapour Pressure-2.696

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA46.53
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.264
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 ToxicityToxic
Rat Oral LD500.633415
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Butanone, 3-hydroxy-4-phenyl-

Compound Image


2D Structure

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