methyl 3-hydroxy-2,2-dimethylpropanoate

• ChemBase ID: 88814
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: O(C(=O)C(C)(CO)C)C
• Canonical SMILES: OCC(C(=O)OC)(C)C
• InChI: InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3
• InChIKey: KJRFTNVYOAGTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-2,2-dimethylpropanoate
• IUPAC Traditional name: methyl 3-hydroxy-2,2-dimethylpropanoate
• Synonyms: Methyl 2,2-dimethyl-3-hydroxypropionate; Methyl 2,2-dimethyl-3-hydroxypropanoate 98%; Methyl 3-hydroxy-2,2-dimethylpropanoate; Methyl 2,2-dimethyl-3-hydroxypropionate; 2,2-二甲基-3-羟基丙酸甲酯

Database IDs

• CAS Number: 14002-80-3
• EC Number: 237-805-3
• MDL Number: MFCD00009707
• PubChem SID: 162075719; 24853633
• PubChem CID: 84152

CALCULATED PROPERTIES

• Acid pKa: 14.893201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44131362
• LogD (pH = 7.4): 0.4413136
• Log P: 0.44131362
• Molar Refractivity: 32.8899 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16°C
• Boiling Point: 177-178 °C/740 mmHg(lit.); 177-178°C
• Flash Point: 168.8 °F; 76 °C; 76°C
• Density: 1.036; 1.036 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: HOCH2C(CH3)2CO2CH3

DETAILS

Sigma Aldrich - 227455

Packaging
25 g in glass bottle