AromaDb: A Database of Plant's Aroma Molecules

Bibutyryl Details

: IUPAC Name
4,5-Octanedione
:Chemical Class
:CAS Registry Number
5455-24-3
:Description

:Fragrance Type
buttery aroma

Physical and Chemical properties

PUBCHEM ID138508
Molecular Weight (mg/mol)142.2
Molecular FormulaC8H14O2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name4,5-Octanedione
Canonical SMILESCCCC(=O)C(=O)CCC
PUBCHEM IUPAC INCHIKEYXYZAPOXYXNIBEU-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.445

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA40.46
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP982.018
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 LD503.98446
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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 5455-24-3
2 5455-24-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5455-24-3 Bibutyryl

Compound Image


2D Structure

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