AromaDb: A Database of Plant's Aroma Molecules

3-Decylacrolein Details

: IUPAC Name
2-Tridecenal
:Chemical Class
:CAS Registry Number
7069-41-2
:Description

:Fragrance Type
citus aroma??

Physical and Chemical properties

PUBCHEM ID5283363
Molecular Weight (mg/mol)196.335
Molecular FormulaC13H24O
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name2-Tridecenal
Canonical SMILESCCCCCCCCCC/C=C/C=O
PUBCHEM IUPAC INCHIKEYVMUNAKQXJLHODT-VAWYXSNFSA-N
Solubility Level2
Vapour Pressure-2.253

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA66.39
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP985.023
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD505.014
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 7069-41-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 7069-41-2 3-Decylacrolein

Compound Image


2D Structure

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