1,2,4-Butanetriol (CED0013751)

Record Information
Version1.0
Creation Date2016-05-22 04:45:59 UTC
Update Date2026-08-22 15:31:15 UTC
Accession NumberCHEM017940
Identification
Common Name1,2,4-Butanetriol
ClassSmall Molecule
Description
1,2,4-Butanetriol is an organic compound with the chemical formula C4H10O3 and an average molecular weight of 106.12 g/mol. 1,2,4-Butanetriol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This compound is utilized in the production of plastics, specifically in Polyamide and Polyethylene Terephthalate. It is found in or released from 16 recorded sources across several categories. Within electrical and electronic equipment, it is associated with contacts, antennas, electrically stimulated smoking devices, emergency protective devices, and electric switches, among three other sources. In the realm of household cleaning and consumer products, it is linked to soap detergents, bleaching agents, cigar cigarettes, tobacco pipes, pipe accessories, and one additional source. Furthermore, it is found in building and construction materials, specifically tents or canopies, and is involved in food, food processing, and cookware through fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,2,4-ButantriolChEBI
1,2,4-TrihydroxybutaneChEBI
1,3,4-ButanetriolChEBI
ButanetriolMeSH
Chemical FormulaC4H10O3
Average Molecular Mass106.120 g/mol
Monoisotopic Mass106.063 g/mol
CAS Registry Number3068-00-6
IUPAC Namebutane-1,2,4-triol
Traditional Name1,2,4-butanetriol
SMILESOCCC(O)CO
InChI IdentifierInChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
InChI KeyARXKVVRQIIOZGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility1020 g/LALOGPS
logP-1.6ALOGPS
logP-1.8ChemAxon
logS0.98ALOGPS
pKa (Strongest Acidic)14.21ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.38 m³·mol⁻¹ChemAxon
Polarizability10.86 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 Spectrumsplash10-0udi-0910000000-f6c6d42f96ec1cee2dd9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-9300000000-a80a0fde785bc418f779Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0072-9000000000-6b1300fc6f2a2dab900dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-9000000000-98b53af19d23a19f1137Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9800000000-fc723d93ccf53a6d3412Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a70-9100000000-6fa20af75ddcb303fe37Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-ffa886c196ef003b2c31Not 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
7011.0Log mg/kg[3900:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
512ContactsElectrical & 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
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, 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
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 structureG protein-activated inward rectifier potassium channel 1P48549HumansPredicted (SEA)9.03051
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)10.5875
Click to view 3D structureBeta-galactosidaseQ58D55Bos taurusPredicted (SEA)34.0201
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)20.7079
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)32.1517
Click to view 3D structureBeta-mannosidaseQ4FZV0Rattus norvegicusPredicted (SEA)5.2159
Click to view 3D structureGIM-1 proteinQ704V1Pseudomonas aeruginosaPredicted (SEA)784.954
Click to view 3D structureUncharacterized proteinI3LIR5Sus scrofaPredicted (SEA)7.16213
Maltase-glucoamylase structureClick to view 3D structureMaltase-glucoamylaseO43451HumansPredicted (SEA)1143.14
Click to view 3D structureLactase/phlorizin hydrolaseQ02401Rattus norvegicusPredicted (SEA)11.2103
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)155.309
Click to view 3D structureGlucosylceramidaseQ2KHZ8Bos taurusPredicted (SEA)21.9535
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)80.6518
Lysosomal alpha-glucosidase structureClick to view 3D structureLysosomal alpha-glucosidaseP10253HumansPredicted (SEA)506.409
Dual specificity mitogen-activated protein kinase kinase 1 structureClick to view 3D structureDual specificity mitogen-activated protein kinase kinase 1Q02750HumansPredicted (SEA)7717.58
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)66.7946
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7751.52
Vitamin D3 receptor structureClick to view 3D structureVitamin D3 receptorP11473HumansPredicted (SEA)7043.49
Click to view 3D structureN-acetylaspartylglutamate synthase AQ8IXN7HumansPredicted (SEA)279.712
Click to view 3D structureTyR1H9TVJ1Chilo suppressalisPredicted (SEA)310.385
Excitatory amino acid transporter 3 structureClick to view 3D structureExcitatory amino acid transporter 3P43005HumansPredicted (SEA)3708.89
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)403.726
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)5106.21
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)7733.78
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)2240.58
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0240298
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-16716
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,2,4-Butanetriol
Chemspider IDNot Available
ChEBI ID88063
PubChem Compound ID18302
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22898718
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25008973
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26498325
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26670289