2,3-Butanediol (CED0003923)

Record Information
Version1.0
Creation Date2016-05-22 04:31:54 UTC
Update Date2026-04-17 17:26:09 UTC
Accession NumberCHEM017670
Identification
Common Name2,3-Butanediol
ClassSmall Molecule
Description
2,3-Butanediol (C4H10O2) is a chemical compound with an average molecular weight of 90.12 g/mol. 2,3-Butanediol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. In industrial applications, it is utilized as a fragrance, a fuel (PMC4625470), and as a nutrient and flavouring (PMC4625470). Biologically, it functions as an antioxidant (PMC9772370). The compound is found in or released from 36 recorded sources. These include household items such as coins, building and construction materials like fencing, and drinking water and water supply. It is associated with food, food processing and cookware, including food preservation, food contact materials, fermentation processes for beer, and the preparation of vinegar, wine, or sparkling wine. Additionally, it is found in household cleaning and consumer products, including bleaching agents, perfumes within detergents and soaps, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices. It is also present in electrical and electronic equipment, including antennas, auxiliary devices, communication cables or conductors, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials. Recorded exposure routes for 2,3-Butanediol include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2,3-Butylene glycolChEBI
2,3-DihydroxybutaneChEBI
Dimethylene glycolChEBI
Dimethylethylene glycolChEBI
Pseudobutylene glycolChEBI
Sym-dimethylethylene glycolChEBI
2,3-Butylene glycol, (r*,r*)-isomerMeSH
2,3-Butylene glycol, (r*,r*,)-(+-)-isomerMeSH
2,3-Butylene glycol, (r*,s*)-isomerMeSH
2,3-Butylene glycol, (S-(r*,r*))-isomerMeSH
2,3-Butylene glycol, R-(r*,r*)-isomerMeSH
Butane-2,3-diolMeSH
2,3-ButandiolHMDB
2,3-ButanodiolHMDB
D-2,3-Butane diolHMDB
2,3-ButanediolChEBI
Chemical FormulaC4H10O2
Average Molecular Mass90.121 g/mol
Monoisotopic Mass90.068 g/mol
CAS Registry Number513-85-9
IUPAC Namebutane-2,3-diol
Traditional Name2,3-butanediol
SMILESCC(O)C(C)O
InChI IdentifierInChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
InChI KeyOWBTYPJTUOEWEK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent1,2-diols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-diol
  • Hydrocarbon derivative
  • 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 Roles
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 Solubility603 g/LALOGPS
logP-0.59ALOGPS
logP-0.38ChemAxon
logS0.83ALOGPS
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.39 m³·mol⁻¹ChemAxon
Polarizability9.87 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 Spectrumsplash10-0002-9000000000-e110e7ce89cc64b78ca2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-39d2dfc0a50d8ba018c7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-e110e7ce89cc64b78ca2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-39d2dfc0a50d8ba018c7Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0002-9000000000-cc27e53ef044f7cb15a5Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01b9-9520000000-fa7488838e20f2dd123bNot 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 GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-a38d022475e970ac03d7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03dl-9000000000-c09bcb32a4424164b2b1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01p9-9000000000-7e0b3df968981c428a95Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-9000000000-f6fb3d0277c373b5e557Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-9000000000-94dd097f8cd58f7a22e5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-973d129e78b29fbf8804Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-373d8ab05d8ca30b9936Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-9000000000-c995422d63c292e20b8fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-5639537d59074e5a4a6cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-aa5e86f920a11ea2d749Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-cef0995334342db934baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-c4f65aef56394c6d3a25Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-09fc38b483234e7b66aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-9000000000-79fde7f9417c0129ac4cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-452a5f79625d3401d495Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-2e058d12c0f9880bd53dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-77a30103f1d168eecd21Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-4c2f1d8ca7aa89a88c6cNot 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
5950.0Log mg/kg[3300:11000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
496FencingBuilding & 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
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
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & 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
551Processing FishFood, 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
564Soap DispensersHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
571CoinsHousehold itemsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & 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
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, 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
648Nitro DyesTextiles, 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 structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)14.7914
Click to view 3D structure3-isopropylmalate dehydrogenaseQ5SIY4Thermus thermophilusPredicted (SEA)1.55698
Click to view 3D structureTaste receptor type 2 member 50P59544HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 45P59539HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 42Q7RTR8HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 41P59536HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 7Q9NYW3HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 30P59541HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 60P59551HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 19P59542HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 20P59543HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 1Q9NYW7HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 40P59535HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 3Q9NYW6HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 13Q9NYV9HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 39P59534HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 5Q9NYW4HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 9Q9NYW1HumansPredicted (SEA)116.229
Click to view 3D structureTaste receptor type 2 member 43P59537HumansPredicted (SEA)116.229
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)2778.44
Phenylalanine-4-hydroxylase structureClick to view 3D structurePhenylalanine-4-hydroxylaseP00439HumansPredicted (SEA)9.809
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)2388.41
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)93.1855
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7608.83
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)527.273
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0003156
FooDB IDFDB011934
Phenol Explorer IDNot Available
KNApSAcK IDC00050411
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2,3-Butanediol
Chemspider ID21106093
ChEBI ID62064
PubChem Compound ID262
Kegg Compound IDNot Available
YMDB IDYMDB01407
ECMDB IDECMDB03156
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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12. Sachs MK, Huang CM, Ost D, Jungkind DL: Failure of dithiothreitol and pronase to reveal a false-positive cryptococcal antigen determination in cerebrospinal fluid. Am J Clin Pathol. 1991 Sep;96(3):381-4.
13. Herblin WF, Chiu AT, McCall DE, Ardecky RJ, Carini DJ, Duncia JV, Pease LJ, Wong PC, Wexler RR, Johnson AL, et al.: Angiotensin II receptor heterogeneity. Am J Hypertens. 1991 Apr;4(4 Pt 2):299S-302S.
14. Cooper CA, Bury NR, Grosell M: The effects of pH and the iron redox state on iron uptake in the intestine of a marine teleost fish, gulf toadfish (Opsanus beta). Comp Biochem Physiol A Mol Integr Physiol. 2006 Mar;143(3):292-8. Epub 2006 Jan 20.
15. Hermand P, Gane P, Huet M, Jallu V, Kaplan C, Sonneborn HH, Cartron JP, Bailly P: Red cell ICAM-4 is a novel ligand for platelet-activated alpha IIbbeta 3 integrin. J Biol Chem. 2003 Feb 14;278(7):4892-8. Epub 2002 Dec 10.
16. Kuehnle J, Holzbaur J: 2,3-Butanediol in serum of alcoholics. Lancet. 1983 Dec 10;2(8363):1369-70.
17. Ji XJ, Huang H, Ouyang PK: Microbial 2,3-butanediol production: a state-of-the-art review. Biotechnol Adv. 2011 May-Jun;29(3):351-64. doi: 10.1016/j.biotechadv.2011.01.007. Epub 2011 Jan 24.