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

• ChemBase ID: 92720
• Molecular Formular: C5H10O4
• Molecular Mass: 134.1305
• Monoisotopic Mass: 134.0579088
• SMILES: O=C(O)C(CO)(CO)C
• Canonical SMILES: OCC(C(=O)O)(CO)C
• InChI: InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)
• InChIKey: PTBDIHRZYDMNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
• Synonyms: DIMETHYLOL PROPIONIC ACID; 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid; Bis-MPA; DMPA®; 2,2-Bis(hydroxymethyl)propionic acid; Dimethylolpropionic acid; 2,2-Bis(hydroxymethyl)propionic acid; 2,2-双(羟基甲基)丙酸; 二羟甲基丙酸; 2,2-双(羟甲基)丙酸

Database IDs

• CAS Number: 4767-03-7
• EC Number: 225-306-3
• MDL Number: MFCD00004199
• Beilstein Number: 1756385
• Merck Index: 143253
• PubChem SID: 24846739; 24848941; 162079418
• PubChem CID: 78501

CALCULATED PROPERTIES

• Acid pKa: 4.1337557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.36692
• LogD (pH = 7.4): -4.0627685
• Log P: -0.9853516
• Molar Refractivity: 29.8955 cm^3
• Polarizability: 11.85845 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-191°C; 189 - 191°C; 189-191 °C(lit.); 189-191°C; 189-193 °C
• Vapor Density: <1 (vs air)
• Hydrophobicity(logP): -0.646

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95%; 95+%; 98%; 98+%
• Grade: purum
• Linear Formula: (HOCH2)2C(CH3)COOH

DETAILS

MP Biomedicals - 05222927

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 106615

Analysis Note
Simple derivatives of this acid have been used to construct dendritic architectures via the "click" azide-acetylene cycloaddition.1
Packaging
100, 500 g in poly bottle
3, 12 kg in poly drum
Legal Information
DMPA is a registered trademark of GEO Specialty Chemicals, Inc.

Sigma Aldrich - 14925

Legal Information
DMPA is a registered trademark of GEO Specialty Chemicals, Inc.