AromaDb: A Database of Plant's Aroma Molecules

Decanal Details

: IUPAC Name
Decanal
:Chemical Class
:CAS Registry Number
112-31-2
:Description

:Fragrance Type
floral-orange

Physical and Chemical properties

PUBCHEM ID8175
Molecular Weight (mg/mol)156.27
Molecular FormulaC10H20O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC NameDecanal
Canonical SMILESCCCCCCCCCC=O
PUBCHEM IUPAC INCHIKEYKSMVZQYAVGTKIV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.862

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.677
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 LD504.22498
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
1 112-31-2 NA NA NA NA NA
2 112-31-2 NA NA NA NA NA
3 112-31-2 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-31-2 Decanal

Compound Image


2D Structure

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(External database - ChemAxon)