AromaDb: A Database of Plant's Aroma Molecules

Dehydro-beta-cyclocitral Details

: IUPAC Name
2,6,6-Trimethylcyclohexa-1,3-dienylmethanal
:Chemical Class
:CAS Registry Number
116-26-7
:Description

:Fragrance Type
tobacco-herbaceous

Physical and Chemical properties

PUBCHEM ID61041
Molecular Weight (mg/mol)150.222
Molecular FormulaC10H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name2,6,6-Trimethylcyclohexa-1,3-dienylmethanal
Canonical SMILESC/C1=C(C=O)/C(C)(C)C/C=C1
PUBCHEM IUPAC INCHIKEYSGAWOGXMMPSZPB-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.817

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.364
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.84727
Ocular IrritancySevere
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
1 116-26-7 GCLC [safranal co-treated with Rotenone] affects the expression of GCLC affects^cotreatment|affects^expression 28145852
2 116-26-7 HMOX1 [safranal co-treated with Rotenone] affects the expression of HMOX1 affects^cotreatment|affects^expression 28145852
3 116-26-7 KEAP1 [safranal co-treated with Rotenone] affects the expression of KEAP1 affects^cotreatment|affects^expression 28145852
4 116-26-7 NFE2L2 [safranal co-treated with Rotenone] affects the localization of NFE2L2 protein affects^cotreatment|affects^localization 28145852
5 116-26-7 NQO1 [safranal co-treated with Rotenone] affects the expression of NQO1 affects^cotreatment|affects^expression 28145852
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 116-26-7 Dehydro-beta-cyclocitral

Compound Image


2D Structure

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