AromaDb: A Database of Plant's Aroma Molecules

Citronellyl Tiglate Details

: IUPAC Name
3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
:Chemical Class
Monoterpene
:CAS Registry Number
84254-89-7
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5367752
Molecular Weight (mg/mol)238.366
Molecular FormulaC15H26O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
IUPAC Name3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
Canonical SMILESC/C=C(C)/C(=O)OCCC(C)CC/C=C(C)C
PUBCHEM IUPAC INCHIKEYUCFQYMKLDPWFHZ-NSIKDUERSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA5
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.974
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD505.30885 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 84254-89-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 84254-89-7 Citronellyl Tiglate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Geranium Pelargonium roseum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)