AromaDb: A Database of Plant's Aroma Molecules

4,4-Dibutyl-gamma-butyrolactone Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
7774-47-2
:Description

:Fragrance Type
coconut-butter

Physical and Chemical properties

PUBCHEM ID10608036
Molecular Weight (mg/mol)198.308
Molecular FormulaC12H22O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name
Canonical SMILESCCCCC1(CCCC)CCC(=O)O1
PUBCHEM IUPAC INCHIKEYKZEKELDMLDBVFV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.01

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA9.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.731
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.295
Ocular IrritancyModerate
Hepatotoxic#Prediction0
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 7774-47-2
2 7774-47-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 7774-47-2 4,4-Dibutyl-gamma-butyrolactone

Compound Image


2D Structure

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