AromaDb: A Database of Plant's Aroma Molecules

Geranic Acid Details

: IUPAC Name
(2E)-3,7-dimethylocta-2,6-dienoic acid
:Chemical Class
:CAS Registry Number
02-08-98
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5275520
Molecular Weight (mg/mol)168.233
Molecular FormulaC10H16O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienoic acid
Canonical SMILESC/C(C)=CCC/C(C)=C/C(=O)O
PUBCHEM IUPAC INCHIKEYZHYZQXUYZJNEHD-VQHVLOKHSA-N
Solubility Level3
Vapour Pressure-2.217

Absorption and Metabolism information

XLOGP3 AA3.1
CACTVS TPSA37.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.168
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.08956 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 02-08-98
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 02-08-98 Geranic Acid

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Scotch spearmint Pratik Mentha x gracilis Pratik essential oil
2 Lemon verbena Aloysia citrodora essential oil

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)