1,3-Propanediol, 2,2-dimethyl- (CED0118146)

Record Information
Version1.0
Creation Date2016-05-19 03:10:28 UTC
Update Date2026-05-14 17:46:15 UTC
Accession NumberCHEM009746
Identification
Common Name1,3-Propanediol, 2,2-dimethyl-
ClassSmall Molecule
Description
1,3-Propanediol, 2,2-dimethyl- belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This compound has the formula C3H8O2 and an average molecular weight of 76.09 g/mol. It is utilized industrially as a solvent and a plasticizer. The substance is found in or released from 33 recorded sources. These include electrical and electronic equipment such as antennas, auxiliary devices, communication cables or conductors, conductors or conductive bodies characterised by the conductive materials, and electric hearing aids, among eight others. Within household cleaning and consumer products, it is associated with bleaching agents, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and perfumes within detergents and soaps, among five others. It is also linked to food, food processing and cookware, specifically food contact materials, fermentation processes for beer, food preservation, the preparation of vinegar, and the preparation of wine or sparkling wine, among two others. Additionally, it is found in building and construction materials such as floors, stairs and ramps, as well as household items like watch chains. Recorded exposure routes for 1,3-Propanediol, 2,2-dimethyl- include inhalation, oral, and touch. Two recorded protein targets for this compound are haloalkane dehalogenase (linB) and ADP-ribosylation factor 1 (ARF1).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(HOCH2)2ch2ChEBI
1,3-DihydroxypropaneChEBI
1,3-PROPANDIOLChEBI
1,3-Propylene glycolChEBI
1,3-PropylenediolChEBI
2-(Hydroxymethyl)ethanolChEBI
2-DeoxyglycerolChEBI
beta-Propylene glycolChEBI
CH2(CH2OH)2ChEBI
HO(CH2)3ohChEBI
HOCH2CH2CH2OHChEBI
Omega-propanediolChEBI
Trimethylene glycolChEBI
b-Propylene glycolGenerator
Β-propylene glycolGenerator
1,3-PropanediolChEBI
Chemical FormulaC3H8O2
Average Molecular Mass76.094 g/mol
Monoisotopic Mass76.052 g/mol
CAS Registry Number126-30-7
IUPAC Namepropane-1,3-diol
Traditional Namepropanediol
SMILESOCCCO
InChI IdentifierInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChI KeyYPFDHNVEDLHUCE-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 Solubility859 g/LALOGPS
logP-1.2ALOGPS
logP-1.1ChemAxon
logS1.05ALOGPS
pKa (Strongest Acidic)15.6ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.42 m³·mol⁻¹ChemAxon
Polarizability8.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-00lr-2900000000-0e567dbe8fe1b032ef75Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-057i-9000000000-8a78b7d323abef680facNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-057i-9000000000-32874f2605e2fa74ff9dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-005a-9000000000-bad8799fb53a02fae87cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9000000000-82362f147b347f2ac49aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6u-9000000000-01e25fb3951367deccc8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-4e852e94793d069ed221Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-63fcc71befb5522c9d1bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004j-9000000000-bbcc713dd0cac22ea56fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6v-9000000000-e7b64fa0199a33f503d8Not 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
6999.0Log mg/kg[3900:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
497FloorsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & 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
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold 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
566Tobacco PipesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
577Watch ChainsHousehold itemsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, 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 structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)6.69503
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)4.20386
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)364.568
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)45.6196
Click to view 3D structureLactase/phlorizin hydrolaseQ02401Rattus norvegicusPredicted (SEA)7.86277
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplasticQ9XFS9Arabidopsis thalianaPredicted (SEA)8.40772
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseQ55663Synechocystis sp. (strain PCC 6803 / Kazusa)Predicted (SEA)8.40772
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)35.5771
Click to view 3D structureNeutral alpha-glucosidase CQ8TET4HumansPredicted (SEA)7.86277
Click to view 3D structureAlpha-galactosidase AD3ZJF9Rattus norvegicusPredicted (SEA)7.86277
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)59.399
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)5741.85
Click to view 3D structureFructose-bisphosphate aldolaseP56109Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)10.8989
Maltase-glucoamylase structureClick to view 3D structureMaltase-glucoamylaseO43451HumansPredicted (SEA)853.305
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)7552.23
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)7215.92
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7543.98
Click to view 3D structureBeta-galactosidaseQ58D55Bos taurusPredicted (SEA)277.065
Click to view 3D structureAlpha-glucosidase MAL62P07265Saccharomyces cerevisiaePredicted (SEA)8.32987
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)6935.51
Lysosomal acid glucosylceramidase structureClick to view 3D structureLysosomal acid glucosylceramidaseP04062HumansPredicted (SEA)3843.88
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)7599.72
Click to view 3D structureNon-lysosomal glucosylceramidaseQ9HCG7HumansPredicted (SEA)669.036
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)152.351
Click to view 3D structureBeta-galactosidaseD3ZUM4Rattus norvegicusPredicted (SEA)10.4318
Concentrations
Not Available
External Links
DrugBank IDDB02774
HMDB IDHMDB0062150
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-347
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,3-Propanediol
Chemspider IDNot Available
ChEBI ID16109
PubChem Compound ID10442
Kegg Compound IDC02457
YMDB IDYMDB02312
ECMDB IDM2MDB005712
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10531640
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16020043
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17439666