AromaDb: A Database of Plant's Aroma Molecules

Citronellyl formate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID7778
Molecular Weight (mg/mol)184.281
Molecular FormulaC11H20O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name
Canonical SMILESC/C(C)=CCC[C@H](C)CCOC=O
PUBCHEM IUPAC INCHIKEYDZNVIZQPWLDQHI-NSHDSACASA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA29.46
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.349
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD5011.5099
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Citronellyl formate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Shampoo ginger. Bitter ginger Zingiber zerumbet essential oil

Compound Image


2D Structure

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(External database - ChemAxon)