Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me (CED0189630)

Record Information
Version1.0
Creation Date2016-05-19 03:56:05 UTC
Update Date2026-04-17 17:18:18 UTC
Accession NumberCHEM012457
Identification
Common NamePropanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me
ClassSmall Molecule
Description
Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me is an organic compound with the chemical formula C5H10O4 and an average molecular weight of 134.13 g/mol. Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me belongs to the beta hydroxy acids and derivatives, a subclass of hydroxy acids and derivatives within the organic compounds. In industrial applications, this compound serves as a chemical reaction regulator and a dispersing agent. It has been identified in 17 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, coils, discharge lamps, and electric hearing aids, among six other items. It is also present in building and construction materials, specifically in fencing, ceilings, and tents or canopies. Additionally, the compound is found in drinking water and water supply, as well as in household cleaning and consumer products such as tobacco product cases. In the context of food, food processing, and cookware, it is associated with the processing of meats. The recorded route of exposure for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoateGenerator
2,2-Bis(me-OH)-propionic acidMeSH
Dimethylolpropionic acidMeSH
Dihydroxymethyl propionic acidMeSH
2,2-Bis(hydroxymethyl)-propionic acidMeSH
Chemical FormulaC5H10O4
Average Molecular Mass134.131 g/mol
Monoisotopic Mass134.058 g/mol
CAS Registry Number4767-03-7
IUPAC Name3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
Traditional Name3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
SMILESCC(CO)(CO)C(O)=O
InChI IdentifierInChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)
InChI KeyPTBDIHRZYDMNKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility556 g/LALOGPS
logP-1.2ALOGPS
logP-0.99ChemAxon
logS0.62ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.9 m³·mol⁻¹ChemAxon
Polarizability12.69 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 Spectrumsplash10-00g0-9273000000-bf0843c42090d32ffb30Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-053i-9300000000-81f0af715fb0856e9fedNot 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-4900000000-b5e86f413de3a72f9d31Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00y0-9300000000-8cc084ee6ea0644e57dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9100000000-8bc5b4d182aca8d04c83Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-4900000000-6fd308778d52c2919e04Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0079-9200000000-26958279ee870c974597Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-9000000000-c57ff6e1d76bf20cbe76Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00ri-9300000000-ab995dd042299f7baf3fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9000000000-9e3d0b730f0e8dfbc6beNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9000000000-c8766cb225023415359cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001r-5900000000-75a2556b0d91c0878714Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0avr-9200000000-59226f7a104a691f50a6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-fba1e1cef7dd6fb43df8Not 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
3029.0Log mg/kg[1700:5400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
584BuoysMarine, shipping & aquacultureNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
602MolluscicidesAgriculture & land managementNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
645Inorganic FibresTextiles, 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
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, 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 structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)6.30579
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)1605.56
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)5.44945
Click to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)327.901
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)5.3716
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)1565.78
Click to view 3D structurePantothenate kinase, putativeQ8ILP4Plasmodium falciparum (isolate 3D7)Predicted (SEA)162.004
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)1719.92
Click to view 3D structureSuccinyl-diaminopimelate desuccinylaseP44514Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)Predicted (SEA)6.38364
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)461.101
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)19.9294
Click to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)3.42537
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)1145.4
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)3.58106
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)896.278
Lysine-specific demethylase 4E structureClick to view 3D structureLysine-specific demethylase 4EB2RXH2HumansPredicted (SEA)868.642
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)119.654
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)3782.38
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)15.1806
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)3499.17
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)3203.81
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseQ4QKG6Haemophilus influenzae (strain 86-028NP)Predicted (SEA)103.384
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)2993.07
Click to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)218.445
Metabotropic glutamate receptor 2 structureClick to view 3D structureMetabotropic glutamate receptor 2Q14416HumansPredicted (SEA)2291.02
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0127615
FooDB IDFDB086476
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID78501
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References