AromaDb: A Database of Plant's Aroma Molecules

(Z)-3-Heptenoic Acid Details

: IUPAC Name
hept-3-enoic acid
:Chemical Class
Acid
:CAS Registry Number
:Description

:Fragrance Type
Disagreeable rancid

Physical and Chemical properties

PUBCHEM ID34752
Molecular Weight (mg/mol)128.169
Molecular FormulaC7H12O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Namehept-3-enoic acid
Canonical SMILESCCC/C=C/CC(=O)O
PUBCHEM IUPAC INCHIKEYBCYXFRMDZWKZSF-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.182

Absorption and Metabolism information

XLOGP3 AA1.7
CACTVS TPSA37.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.842
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 LD502.2992 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 (Z)-3-Heptenoic Acid

Compound Image


2D Structure

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