AromaDb: A Database of Plant's Aroma Molecules

Undecanal Details

: IUPAC Name
undecanal
:Chemical Class
Aldehyde
:CAS Registry Number
112-44-7
:Description

:Fragrance Type
oil

Physical and Chemical properties

PUBCHEM ID8186
Molecular Weight (mg/mol)170.292
Molecular FormulaC11H22O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count9
IUPAC Nameundecanal
Canonical SMILESCCCCCCCCCCC=O
PUBCHEM IUPAC INCHIKEYKMPQYAYAQWNLME-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.378

Absorption and Metabolism information

XLOGP3 AA4.3
CACTVS TPSA17.1
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.133
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 LD504.89962 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesALDH8A1,ALDH1A2,PYGM,FAR2,FAR1,AWAT2,AGPS,AWAT1,GPR183,ALDH2,SLC6A2,IL6,STAT3,PTK2,PIK3CG,NFKBIA,OPRL1,MAPK3,CSN2

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
1 112-44-7
2 112-44-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-44-7 Undecanal

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Starflower Borago officinalis essential oil
2 Sweet violet Viola odorata essential oil

Compound Image


2D Structure

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(External database - ChemAxon)