AromaDb: A Database of Plant's Aroma Molecules

beta-Butylacrolein Details

: IUPAC Name
trans-2-Heptenal
:Chemical Class
:CAS Registry Number
18829-55-5
:Description

:Fragrance Type
fatty aroma

Physical and Chemical properties

PUBCHEM ID5283316
Molecular Weight (mg/mol)112.173
Molecular FormulaC7H12O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Nametrans-2-Heptenal
Canonical SMILESCCCC/C=C/C=O
PUBCHEM IUPAC INCHIKEYNDFKTBCGKNOHPJ-AATRIKPKSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA41.13
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.286
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 ToxicityNon-Toxic
Rat Oral LD502.10593
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 18829-55-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 18829-55-5 beta-Butylacrolein

Compound Image


2D Structure

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