AromaDb: A Database of Plant's Aroma Molecules

Citronellal Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
03-05-49
:Description

:Fragrance Type
lemon-citronella-rose aroma??

Physical and Chemical properties

PUBCHEM ID7794
Molecular Weight (mg/mol)154.254
Molecular FormulaC10H18O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Name
Canonical SMILESC/C(C)=C/CC[C@H](C)CC=O
PUBCHEM IUPAC INCHIKEYNEHNMFOYXAPHSD-JTQLQIEISA-N
Solubility Level3
Vapour Pressure-0.494

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.019
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD504.23807
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 03-05-49
2 03-05-49
3 03-05-49
4 03-05-49 NA NA NA NA NA
5 03-05-49 NA NA NA NA NA
6 03-05-49 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 03-05-49 Citronellal

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Clove nutmeg Ravensara aromatica essential oil

Compound Image


2D Structure

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(External database - ChemAxon)