AromaDb: A Database of Plant's Aroma Molecules

Citronellic Acid Details

: IUPAC Name
3,7-dimethyloct-6-enoic acid
:Chemical Class
Monoterpene
:CAS Registry Number
502-47-6
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID10402
Molecular Weight (mg/mol)170.249
Molecular FormulaC10H18O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name3,7-dimethyloct-6-enoic acid
Canonical SMILESC/C(C)=CCCC(C)CC(=O)O
PUBCHEM IUPAC INCHIKEYGJWSUKYXUMVMGX-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.041

Absorption and Metabolism information

XLOGP3 AA3
CACTVS TPSA37.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.996
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.80007 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
1 502-47-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 502-47-6 Citronellic Acid

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Scotch spearmint Pratik Mentha x gracilis Pratik essential oil

Compound Image


2D Structure

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(External database - ChemAxon)