AromaDb: A Database of Plant's Aroma Molecules

Methyl-citronellate Details

: IUPAC Name
methyl 3,7-dimethyloct-6-enoate
:Chemical Class
:CAS Registry Number
2270-60-2
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID61290
Molecular Weight (mg/mol)184.275
Molecular FormulaC11H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Namemethyl 3,7-dimethyloct-6-enoate
Canonical SMILESCOC(=O)CC(C)CC/C=C(C)/C
PUBCHEM IUPAC INCHIKEYZFLPOPCZMXGUOJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.047

Absorption and Metabolism information

XLOGP3 AA3.3
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.222
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 ToxicityToxic
Rat Oral LD503.79126 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 2270-60-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2270-60-2 Methyl-citronellate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Sweet wormwood, Quinghao CIM-Arogya Artemisia annua CIM-Arogya essential oil

Compound Image


2D Structure

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(External database - ChemAxon)