2,2-bis(hydroxymethyl)butanoic acid

• ChemBase ID: 92721
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: O=C(O)C(CC)(CO)CO
• Canonical SMILES: CCC(C(=O)O)(CO)CO
• InChI: InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
• InChIKey: JVYDLYGCSIHCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(hydroxymethyl)butanoic acid
• IUPAC Traditional name: 2,2-bis(hydroxymethyl)butanoic acid
• Synonyms: 2,2-Bis(hydroxymethyl)butyric acid; 2,2-Bis(hydroxymethyl)butanoic acid; 2,2-Bis(hydroxymethyl)butyric acid; 2,2-二羟甲基丁酸

Database IDs

• CAS Number: 10097-02-6
• EC Number: 424-090-1
• MDL Number: MFCD00190088
• PubChem SID: 24870670; 162079419
• PubChem CID: 3301396

CALCULATED PROPERTIES

• Acid pKa: 4.2630367
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8000017
• LogD (pH = 7.4): -3.530375
• Log P: -0.5407829
• Molar Refractivity: 34.4965 cm^3
• Polarizability: 13.665351 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetone: soluble18 wt. % at 40 °C
• Melting Point: 109-112 °C(lit.); 109-112°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41-52/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: C2H5C(CH2OH)2CO2H

DETAILS

Sigma Aldrich - 470627

Application
Monomer for making water soluble polyurethanes and polyesters.
Packaging
100 g in poly bottle