AromaDb: A Database of Plant's Aroma Molecules

Undecanoic Acid Details

: IUPAC Name
undecanoic acid
:Chemical Class
Acid
:CAS Registry Number
112-37-8
:Description

:Fragrance Type
Fatty aroma

Physical and Chemical properties

PUBCHEM ID8180
Molecular Weight (mg/mol)186.291
Molecular FormulaC11H22O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
IUPAC Nameundecanoic acid
Canonical SMILESCCCCCCCCCCC(=O)O
PUBCHEM IUPAC INCHIKEYZDPHROOEEOARMN-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.928

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA37.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP984.111
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD504.25802 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-37-8 Undecanoic Acid

Compound Image


2D Structure

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