1,3-Dioxalane (CED0021460)

Record Information
Version1.0
Creation Date2016-05-19 04:11:17 UTC
Update Date2026-08-22 13:28:09 UTC
Accession NumberCHEM013293
Identification
Common Name1,3-Dioxalane
ClassSmall Molecule
Description
1,3-Dioxalane is an organic compound with the formula C3H6O2 and an average molecular weight of 74.08 g/mol. 1,3-Dioxalane belongs to the 1,3-dioxolanes, a subclass of dioxolanes within the organic compounds. It is classified within the superclass of organoheterocyclic compounds and is utilized industrially as a solvent. The compound has been identified in 42 recorded sources across several sectors. Within electrical and electronic equipment, it is found in antennas, auxiliary devices, electric switches, electrically stimulated smoking devices, and emergency protective devices, among nine other items. In the category of household cleaning and consumer products, it appears in bleaching agents, soap detergents, perfumes within detergents and soaps, pipe accessories, and other smoking requisites, along with two additional products. It is also present in drinking water and water supply sources, including bottled water, tap water, desalinated water, and drinking water. Environmental presence is noted in aquatic systems and sediments, specifically in freshwater, seawater, groundwater, and surface water. Furthermore, it is found in wastewater, sanitation, and biosolids, including unspecified wastewater, wastewater treatment effluent, mine wastewater, and industrial wastewater. Other sources include appliances, HVAC, and refrigerants, such as water heaters and water coolers, as well as five additional sectors. Recorded exposure routes for 1,3-Dioxalane include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
1,3-DioxacyclopentaneChEBI
Formal glycolChEBI
Glycol methylene etherChEBI
DioxolaneHMDB
Chemical FormulaC3H6O2
Average Molecular Mass74.079 g/mol
Monoisotopic Mass74.037 g/mol
CAS Registry Number646-06-0
IUPAC Name1,3-dioxolane
Traditional Namedioxolane
SMILESC1COCO1
InChI IdentifierInChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
InChI KeyWNXJIVFYUVYPPR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility483 g/LALOGPS
logP-0.61ALOGPS
logP0.016ChemAxon
logS0.81ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.9 m³·mol⁻¹ChemAxon
Polarizability7.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00bc-9000000000-89536a2b6792f257c75dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-ad3e771fc86b5e98dbb1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-153cc3e8725585f533e0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-452517d9177f1c3a28f8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-3b630efacc79316b8515Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-e1f32d9cdeb7cb5330c5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0adi-9000000000-b10ab0daa14edb37f12cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-dca71c83c6eb57cfa1cfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-60754788b6af33ae1333Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-9000000000-524c0e0bef7eccfa9d5aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-8e8bc71f32d57847d9a3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9000000000-8b70c822c16c182f5854Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-33486a1d4b70de231331Not 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
2080.0Log mg/kg[1200:3700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & 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
233BrushesPersonal care & cosmeticsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, 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 structureAcetyl-CoA carboxylaseQ3V4E6Zea maysPredicted (SEA)1044.89
Click to view 3D structureSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoformQ76MZ3Mus musculusPredicted (SEA)290.3
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)7781.11
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7781.11
DNA-dependent protein kinase catalytic subunit structureClick to view 3D structureDNA-dependent protein kinase catalytic subunitP78527HumansPredicted (SEA)7758.76
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansPredicted (SEA)7779.32
Protein kinase C gamma type structureClick to view 3D structureProtein kinase C gamma typeP05129HumansPredicted (SEA)7780.95
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoformP42338HumansPredicted (SEA)7777.37
Click to view 3D structureTumor necrosis factor receptor superfamily member 16Q9Z0W1Mus musculusPredicted (SEA)3156.79
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial structureClick to view 3D structure[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrialQ15118HumansPredicted (SEA)7774.33
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)7780.02
Protein kinase C beta type structureClick to view 3D structureProtein kinase C beta typeP05771HumansPredicted (SEA)7776.83
Lysosomal acid lipase/cholesteryl ester hydrolase structureClick to view 3D structureLysosomal acid lipase/cholesteryl ester hydrolaseP38571HumansPredicted (SEA)2339.6
Click to view 3D structurePlasma membrane ATPase 1P05030Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)Predicted (SEA)3963.23
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)7779.86
Click to view 3D structureDNA-dependent protein kinase catalytic subunitP97313Mus musculusPredicted (SEA)5534.22
Click to view 3D structureVanin 1Q4KLZ0Rattus norvegicusPredicted (SEA)5113.45
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)7775.19
Click to view 3D structureDual specificity protein phosphataseQ7T2L8Danio rerioPredicted (SEA)4417.17
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7783.83
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)7777.06
Click to view 3D structurePhosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit betaO00750HumansPredicted (SEA)7774.65
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)7783.91
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformP48736HumansPredicted (SEA)7781.34
Click to view 3D structureProcollagen-lysine,2-oxoglutarate 5-dioxygenase 1Q02809HumansPredicted (SEA)7215.61
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0244173
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00054159
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDioxolane
Chemspider ID12066
ChEBI ID87597
PubChem Compound ID12586
Kegg Compound IDNot Available
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.