Cyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)- (CED0107298)

Record Information
Version1.0
Creation Date2016-05-19 04:14:41 UTC
Update Date2026-08-19 17:37:28 UTC
Accession NumberCHEM013563
Identification
Common NameCyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)-
ClassSmall Molecule
Description
Cyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)- is an organic compound with the formula C16H28O and an average molecular weight of 236.40 g/mol. Cyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)- belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. In industrial applications, the compound is used as a fragrance. The substance is found in or released from 19 recorded sources across several sectors. Within drinking water and water supply, it is present in tap water, bottled water, desalinated water, and drinking water. It occurs in aquatic systems and sediments, including freshwater, seawater, groundwater, and surface water. In the sector of wastewater, sanitation, and biosolids, it is detected in wastewater, unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, the compound is found in water heaters and water coolers within the appliances, HVAC, and refrigerants sector, as well as in bilge water and ballast water in the marine, shipping, and aquaculture sector. It is also associated with irrigation water used in agriculture and land management, among two other sectors. Recorded exposure routes for this compound include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H28O
Average Molecular Mass236.399 g/mol
Monoisotopic Mass236.214 g/mol
CAS Registry Number66068-84-6
IUPAC Name4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
Traditional Name4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
SMILESCC1C2CC(CC2C2CCC(O)CC2)C1(C)C
InChI IdentifierInChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-15,17H,4-9H2,1-3H3
InChI KeyPCFHYANYPQEMPU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Cyclohexanol
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.001 g/LALOGPS
logP4.48ALOGPS
logP3.71ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)18.08ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.24 m³·mol⁻¹ChemAxon
Polarizability29.6 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-0090000000-4227315375224e9146a6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-3890000000-f7a50f8e3e9268864346Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0690-5900000000-4446602fe6f7344f5998Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-16ff76276b2f8282e169Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-a31ba31442731f0fbe97Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00ku-4890000000-63b08e471d35b69d27f8Not AvailableView Spectrum
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
5551.0Log mg/kg[3100:9900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
490Personal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureGamma-aminobutyric acid receptor subunit alpha-4P28471Rattus norvegicusPredicted (SEA)0.233548
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)93.2634
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)35.7328
Click to view 3D structureGlucose-6-phosphate 1-dehydrogenaseQ9GRG7Trypanosoma bruceiPredicted (SEA)16.7376
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)33.4752
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)778.025
Click to view 3D structureCycloartenol-C-24-methyltransferaseQ9LM02Arabidopsis thalianaPredicted (SEA)15.4141
E3 ubiquitin-protein ligase ZFP91 structureClick to view 3D structureE3 ubiquitin-protein ligase ZFP91Q96JP5HumansPredicted (SEA)34.098
Click to view 3D structureEukaryotic initiation factor 4A-IP60843Mus musculusPredicted (SEA)8.01847
Glucose-6-phosphate 1-dehydrogenase structureClick to view 3D structureGlucose-6-phosphate 1-dehydrogenaseP11413HumansPredicted (SEA)79.8733
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)4902.09
Click to view 3D structureNuclear receptor subfamily 1 group I member 3O35627Mus musculusPredicted (SEA)25.2231
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)1396.69
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)4021.46
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)5438.08
Click to view 3D structurePotassium-transporting ATPase alpha chain 2P54707HumansPredicted (SEA)20.7857
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)6023.66
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)6125.96
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4972.31
Click to view 3D structureC-8 sterol isomerase ERG2P32352Baker's yeastPredicted (SEA)874.325
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7430.32
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)3174.22
Click to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP11715Rattus norvegicusPredicted (SEA)928.041
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)5563.26
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)559.736
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID106673
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References