1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one (CED0174126)

Record Information
Version1.0
Creation Date2026-04-05 01:49:35 UTC
Update Date2026-04-05 01:49:35 UTC
Accession NumberCHEM088782
Identification
Common Name1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
ClassSmall Molecule
Description
1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one is an organic compound with the formula C13H20O2. 1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is categorized under the superclass of organic oxygen compounds and the class of organooxygen compounds. It has been found in or released from one recorded source, which consists of household cleaning and consumer products, specifically pipe accessories.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H20O2
Average Molecular MassNot Available
Monoisotopic Mass208.146 g/mol
CAS Registry Number56915-02-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3
InChI KeyUPRXEFYRIACHQZ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2513.0Log mg/kg[1400:4500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)331.716
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP10826HumansPredicted (SEA)211.283
Retinoic acid receptor alpha structureClick to view 3D structureRetinoic acid receptor alphaP10276HumansPredicted (SEA)291.935
Click to view 3D structureBeta-lactoglobulinP02754Bos taurusPredicted (SEA)1.24559
Retinoic acid receptor gamma structureClick to view 3D structureRetinoic acid receptor gammaP13631HumansPredicted (SEA)259.471
Click to view 3D structureExtended-spectrum beta-lactamase PER-6D5HSX5Aeromonas allosaccharophilaPredicted (SEA)1.01204
Click to view 3D structureADC-14 proteinQ0VTR6Acinetobacter genomosp. 3Predicted (SEA)1.01204
Click to view 3D structureBeta-lactamase SHV-11Q7X575Escherichia coliPredicted (SEA)1.01204
Click to view 3D structureADC-16 proteinQ0VTR8Acinetobacter genomosp. 3Predicted (SEA)1.01204
Click to view 3D structureRetinoic acid receptor alphaP11416Mus musculusPredicted (SEA)20.1629
Click to view 3D structureRetinoic acid receptor gammaP18911Mus musculusPredicted (SEA)20.1629
Click to view 3D structureRetinoic acid receptor betaP22605Mus musculusPredicted (SEA)20.1629
Retinoic acid receptor RXR-beta structureClick to view 3D structureRetinoic acid receptor RXR-betaP28702HumansPredicted (SEA)106.731
Retinoic acid receptor RXR-gamma structureClick to view 3D structureRetinoic acid receptor RXR-gammaP48443HumansPredicted (SEA)61.423
Click to view 3D structureRetinoic acid receptor RXR-alphaP28700Mus musculusPredicted (SEA)23.8997
Click to view 3D structureRetinoic acid receptor RXR-gammaP28705Mus musculusPredicted (SEA)48.7336
Click to view 3D structureRetinoic acid receptor RXR-betaP28704Mus musculusPredicted (SEA)48.1108
Click to view 3D structureAldehyde dehydrogenase 1A1P27463Gallus gallusPredicted (SEA)1.24559
Cellular retinoic acid-binding protein 2 structureClick to view 3D structureCellular retinoic acid-binding protein 2P29373HumansPredicted (SEA)61.423
Prosaposin structureClick to view 3D structureProsaposinP07602HumansPredicted (SEA)9.34191
Click to view 3D structureGamma-aminobutyric acid receptor subunit alpha-4P28471Rattus norvegicusPredicted (SEA)8.87481
Click to view 3D structureBeta-lactamase OXA-2P0A1V9Escherichia coliPredicted (SEA)1.40129
Click to view 3D structureBeta-lactamase pse-1Q2V0Y6Escherichia coliPredicted (SEA)1.40129
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)2337.34
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)4791.7
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available