2-(5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol (CED0279861)

Record Information
Version1.0
Creation Date2026-08-30 09:28:19 UTC
Update Date2026-08-30 09:28:19 UTC
Accession NumberCHEM325186
Identification
Common Name2-(5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
ClassSmall Molecule
Description
2-(5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol is a chemical compound with the formula C21H34O2 and an average molecular weight of 318.50 g/mol. It has been identified in or released from two recorded sources categorized as household cleaning and consumer products, specifically pipe accessories and non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H34O2
Average Molecular MassNot Available
Monoisotopic Mass318.256 g/mol
CAS Registry Number4460-20-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCC1=CC(=C(C(=C1)O)C2CC(CCC2C(C)C)C)O
InChI IdentifierInChI=1S/C21H34O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-15,17-18,22-23H,5-11H2,1-4H3
InChI KeyLXIXAVCVBZBXIY-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
2759.0Log mg/kg[1600:4900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
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
Gamma-aminobutyric acid receptor subunit beta-2 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit beta-2P47870HumansPredicted (SEA)1.63483
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)198.905
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)15.3363
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)4.12601
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)29.5049
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)22.5763
Transient receptor potential cation channel subfamily M member 8 structureClick to view 3D structureTransient receptor potential cation channel subfamily M member 8Q7Z2W7HumansPredicted (SEA)4.82665
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)9.18621
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)42.2721
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R455Rattus norvegicusPredicted (SEA)3.19182
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)11.0546
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)361.454
Click to view 3D structureInhibin alpha chainP05111HumansPredicted (SEA)1.24559
Click to view 3D structureTransient receptor potential cation channel subfamily V member 4Q9ERZ8Rattus norvegicusPredicted (SEA)4.20386
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)198.671
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)10.2761
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)193.922
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)285.084
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)283.683
Transient receptor potential cation channel subfamily V member 4 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 4Q9HBA0HumansPredicted (SEA)6.30579
Transient receptor potential cation channel subfamily V member 3 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 3Q8NET8HumansPredicted (SEA)2.02408
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)7.78492
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)24.2111
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)19.3845
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)33.6309
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available