AromaDb: A Database of Plant's Aroma Molecules

Allylbutyrate Details

: IUPAC Name
Allylbutyrate
:Chemical Class
:CAS Registry Number
2051-78-7
:Description

:Fragrance Type
peach/apricot

Physical and Chemical properties

PUBCHEM ID16324
Molecular Weight (mg/mol)128.173
Molecular FormulaC7H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
IUPAC NameAllylbutyrate
Canonical SMILESC=CCOC(=O)CCC
PUBCHEM IUPAC INCHIKEYRMZIOVJHUJAAEY-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.271

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.761
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.59148
Ocular IrritancyNone
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 2051-78-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2051-78-7 Allylbutyrate

Compound Image


2D Structure

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