2,2-Bis(hydroxymethyl)propionic acid（DMPA） - ≥98% , CAS No.4767-03-7

CAS: 4767-03-7 Cat. No.: B104539 Formula: (HOCH₂)₂C(CH₃)COOH Molecular Weight: 134.13 Beilstein Registry Number: 1756385 EC Number: 225-306-3

GRADE & PURITY ≥98%

Synonyms

Bis-MPA | 2,2-dihydroxymethylpropanoic acid | 4-ethylcyclohexan-1-ol | A827302 | alpha,alpha-Bis(hydroxymethyl)propionic acid | FT-0609187 | J-660014 | MFCD00014616 | NCGC00248633-01 | Q-200158 | Q27260246 | Tox21_200460 | 2,2-bis(hydroxymethyl) propionic

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

A key raw material in polyurethane dispersion for coatings.

Specifications

Synonyms

Bis-MPA | 2,2-dihydroxymethylpropanoic acid | 4-ethylcyclohexan-1-ol | A827302 | alpha,alpha-Bis(hydroxymethyl)propionic acid | FT-0609187 | J-660014 | MFCD00014616 | NCGC00248633-01 | Q-200158 | Q27260246 | Tox21_200460 | 2,2-bis(hydroxymethyl) propionic

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504755297

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755297

Canonical Smiles

CC(CO)(CO)C(=O)O

IUPAC Name

3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

InChIKey

PTBDIHRZYDMNKB-UHFFFAOYSA-N

INCHI

1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)

Isomeric SMILES

CC(CO)(CO)C(=O)O

WGK Germany

3

Molecular Weight

134.13

Beilstein

1756385

Reaxy-Rn

1756385

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756385&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• 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
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in acetone (slightly),methanol,and water. Insoluble in benzene.
• Sensitivity: Hygroscopic
• Boil Point(°C): 200 °C
• Melt Point(°C): 185-190°C
• Molecular Weight: 134.130 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 134.058 Da
• Monoisotopic Mass: 134.058 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 106.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1