1-Ethynyl cyclohexanol (CED0023132)

Record Information
Version1.0
Creation Date2016-05-19 04:42:37 UTC
Update Date2026-08-24 13:39:42 UTC
Accession NumberCHEM015069
Identification
Common Name1-Ethynyl cyclohexanol
ClassSmall Molecule
Description
1-Ethynyl cyclohexanol is an organic compound with the chemical formula C8H12O and an average molecular weight of 124.18 g/mol. 1-Ethynyl cyclohexanol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This compound is identified in or released from 17 recorded sources across several categories. Within electrical and electronic equipment, it is associated with electrodes, electric hearing aids, antennas, conductive bodies characterized by the conductive materials, and electrically stimulated smoking devices, among four others. It is found in household cleaning and consumer products, specifically soap detergents, perfumes within detergents and soaps, and tobacco smoke filters. In the context of food, cookware, and food processing, it is linked to food preservation and fermentation processes for beer. Additionally, the compound is present in drinking water and water supply, as well as in indoor air via air, dust, and atmospheric transport. In building and construction, it is associated with fencing. Recorded exposure routes for 1-Ethynyl cyclohexanol include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-EthynylcyclohexanolChEMBL
Chemical FormulaC8H12O
Average Molecular Mass124.183 g/mol
Monoisotopic Mass124.089 g/mol
CAS Registry Number78-27-3
IUPAC Name1-ethynylcyclohexan-1-ol
Traditional Name1-ethynyl cyclohexanol
SMILESOC1(CCCCC1)C#C
InChI IdentifierInChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
InChI KeyQYLFHLNFIHBCPR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Ynone
  • Tertiary alcohol
  • Cyclic alcohol
  • Acetylide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility0.25 g/LALOGPS
logP1.09ALOGPS
logP1.43ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.38ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.75 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-5887321c16ea746573b1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9600000000-c65da71b3542d939ef26Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ktf-9000000000-92db8b04f5009e667e24Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-7eeac96c6b4cffd3bbd2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-2900000000-2fa77ec8218ab4dfb051Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05tb-9200000000-abe70f1d7c21b4daeb1dNot 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
256.0Log mg/kg[140:450]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
496FencingBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7661.45
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)7726.3
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)7014.99
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)7417.79
Click to view 3D structureCathepsin KP43236Oryctolagus cuniculusPredicted (SEA)4500.54
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)7160.57
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)7710.42
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)7728.33
Click to view 3D structureGlyceraldehyde-3-phosphate dehydrogenaseP46406Oryctolagus cuniculusPredicted (SEA)1.08989
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)4408.68
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)4055.48
Click to view 3D structureVoltage-dependent calcium channel subunit alpha-2/delta-1P54290Rattus norvegicusPredicted (SEA)1.55698
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)6432.53
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)6183.95
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)7269.87
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)1597.7
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)341.291
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)5653.8
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)185.203
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)6172.67
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)4591.31
Click to view 3D structureAdenosine receptor A2bP29276Rattus norvegicusPredicted (SEA)3484.14
Click to view 3D structureANK_REP_REGION domain-containing proteinH0VJD1Cavia porcellusPredicted (SEA)407.307
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)7140.64
Click to view 3D structureTransporterQ63380Rattus norvegicusPredicted (SEA)4425.57
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 ID6525
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References