AromaDb: A Database of Plant's Aroma Molecules

Tridecanoic Acid Details

: IUPAC Name
tridecanoic acid
:Chemical Class
Acid
:CAS Registry Number
638-53-9
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12530
Molecular Weight (mg/mol)214.344
Molecular FormulaC13H26O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count11
IUPAC Nametridecanoic acid
Canonical SMILESCCCCCCCCCCCCC(=O)O
PUBCHEM IUPAC INCHIKEYSZHOJFHSIKHZHA-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-4.393

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA37.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP985.024
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 LD505.54756 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
1 638-53-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 638-53-9 Tridecanoic Acid

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Dusky Geranium phaeum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)