AromaDb: A Database of Plant's Aroma Molecules

Beta-Cyclocitral Details

: IUPAC Name
2,6,6-trimethylcyclohexene-1-carbaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
432-25-7
:Description

:Fragrance Type
camphoraceous

Physical and Chemical properties

PUBCHEM ID9895
Molecular Weight (mg/mol)152.233
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name2,6,6-trimethylcyclohexene-1-carbaldehyde
Canonical SMILESC/C1=C(C=O)/C(C)(C)CCC1
PUBCHEM IUPAC INCHIKEYMOQGCGNUWBPGTQ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA2.4
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.808
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 ToxicityNon-Toxic
Rat Oral LD502.03874 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesALDH1A2,RDH16,ALDH9A1,PPARG,PPARA,GSTA2,PTGS2,CSN1S1

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
1 432-25-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 432-25-7 Beta-Cyclocitral

Compound Image


2D Structure

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(External database - ChemAxon)