AromaDb: A Database of Plant's Aroma Molecules

Butyric acid, 3-hydroxy-, methyl ester Details

: IUPAC Name
Methyl3-hydroxybutyrate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
nutty aroma??????

Physical and Chemical properties

PUBCHEM ID15146
Molecular Weight (mg/mol)118.135
Molecular FormulaC5H10O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC NameMethyl3-hydroxybutyrate
Canonical SMILESCOC(=O)C[C@H](C)O
PUBCHEM IUPAC INCHIKEYLDLDJEAVRNAEBW-BYPYZUCNSA-N
Solubility Level5
Vapour Pressure-0.802

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP98-0.026
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.53477
Ocular IrritancyModerate
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 Butyric acid, 3-hydroxy-, methyl ester

Compound Image


2D Structure

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