AromaDb: A Database of Plant's Aroma Molecules

2-Heptenal Details

: IUPAC Name
hept-2-enal
:Chemical Class
:CAS Registry Number
2463-63-0
:Description

:Fragrance Type
almond

Physical and Chemical properties

PUBCHEM ID17167
Molecular Weight (mg/mol)112.17
Molecular FormulaC7H12O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Namehept-2-enal
Canonical SMILESCCCC/C=C/C=O
PUBCHEM IUPAC INCHIKEYNDFKTBCGKNOHPJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA2.1
CACTVS TPSA17.1
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 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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 2463-63-0 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2463-63-0 2-Heptenal

Compound Image


2D Structure

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