2-Butyne-1,4-diol (CED0017399)

Record Information
Version1.0
Creation Date2016-05-19 03:02:43 UTC
Update Date2026-08-22 18:13:25 UTC
Accession NumberCHEM009315
Identification
Common Name2-Butyne-1,4-diol
ClassSmall Molecule
Description
2-Butyne-1,4-diol is an organic compound with the chemical formula C4H6O2 and an average molecular weight of 86.09 g/mol. 2-Butyne-1,4-diol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This substance has been identified in or released from 18 recorded sources. These sources include drinking water and water supply, specifically drinking water. In the context of food, food processing and cookware, it is associated with fermentation processes for beer. Within household cleaning and consumer products, it is found in soap detergents. Additionally, it is linked to electrical and electronic equipment, including antennas, auxiliary devices, contacts, cores yokes or armatures, conductors or conductive bodies characterised by the conductive materials, and 10 other sources. The recorded exposure route for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,4-Dihydroxy-2-butyneChEBI
1,4-DimethoxyacetyleneChEBI
Bis(hydroxymethyl)acetyleneChEBI
1,4-ButynediolKegg
2-Butin-1,4-diolHMDB
2-Butyne-1,4-diolChEBI
Chemical FormulaC4H6O2
Average Molecular Mass86.090 g/mol
Monoisotopic Mass86.037 g/mol
CAS Registry Number110-65-6
IUPAC Namebut-2-yne-1,4-diol
Traditional Namebutynediol
SMILESOCC#CCO
InChI IdentifierInChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
InChI KeyDLDJFQGPPSQZKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility4.75 g/LALOGPS
logP-0.9ALOGPS
logP-0.73ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)13.94ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.12 m³·mol⁻¹ChemAxon
Polarizability8.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05n0-9000000000-6fe61314d228196bc561Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-9000000000-b5882c11c695d836aecfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-9000000000-4877c11e9f53a02af878Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-25ed7f9fe5572972fba8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-f2cafea3979509fabf83Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-9000000000-991d74e1fc6f917d610cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05ox-9000000000-4afd49b8aba3ac16bd16Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-f69bf9d23544f797d357Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-09b8cf5efbf00d88d9b6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066s-9000000000-cd1fac0fce5973ca67caNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9000000000-57cdc2daf8e8a7ac12f7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9000000000-1028aced54c83e9c567dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9000000000-343c7bf6b433d2c5d6acNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot 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
222.0Log mg/kg[120:400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
625Racing SportsRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureGlucoamylase, intracellular sporulation-specificP08019Saccharomyces cerevisiae S288cPredicted (SEA)17.6718
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)342.225
Click to view 3D structureAlpha-galactosidaseQ42656Coffea arabicaPredicted (SEA)530.465
Lysosomal alpha-glucosidase structureClick to view 3D structureLysosomal alpha-glucosidaseP10253HumansPredicted (SEA)1270.27
Click to view 3D structureBeta-galactosidaseQ58D55Bos taurusPredicted (SEA)1840.74
Click to view 3D structureGlycogen debranching enzymeP35573HumansPredicted (SEA)77.9271
Click to view 3D structureHistamine oxidaseQ59118Arthrobacter globiformisPredicted (SEA)356.472
Click to view 3D structureAlpha-galactosidase CQ9UUZ4Aspergillus nigerPredicted (SEA)30.8283
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)103.072
Click to view 3D structure3-ketoacyl-CoA synthase 20Q9FG87Arabidopsis thalianaPredicted (SEA)35.5771
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7775.5
Lysosomal acid glucosylceramidase structureClick to view 3D structureLysosomal acid glucosylceramidaseP04062HumansPredicted (SEA)7120.09
Click to view 3D structureUncharacterized proteinI3LIR5Sus scrofaPredicted (SEA)23.1991
Click to view 3D structureNeutral alpha-glucosidase CQ8BVW0Mus musculusPredicted (SEA)29.1156
Sucrase-isomaltase, intestinal structureClick to view 3D structureSucrase-isomaltase, intestinalP14410HumansPredicted (SEA)1625.65
Click to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)15.2584
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)48.5001
Click to view 3D structureNeutral alpha-glucosidase CQ8TET4HumansPredicted (SEA)10.1982
Click to view 3D structureAlpha-galactosidase AD3ZJF9Rattus norvegicusPredicted (SEA)10.1982
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)102.294
Click to view 3D structureAlpha-glucosidase MAL62P07265Saccharomyces cerevisiaePredicted (SEA)9.809
Maltase-glucoamylase structureClick to view 3D structureMaltase-glucoamylaseO43451HumansPredicted (SEA)1772.24
Click to view 3D structureBeta-galactosidaseD3ZUM4Rattus norvegicusPredicted (SEA)12.5337
Click to view 3D structureLactase/phlorizin hydrolaseQ02401Rattus norvegicusPredicted (SEA)17.2047
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)7714.55
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0245045
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,4-Butynediol
Chemspider ID7775
ChEBI ID16413
PubChem Compound ID8066
Kegg Compound IDC02497
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.