methyl 2-hydroxy-2-methyl-3-oxobutanoate

• ChemBase ID: 145106
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: CC(=O)C(C)(C(=O)OC)O
• Canonical SMILES: COC(=O)C(C(=O)C)(O)C
• InChI: InChI=1S/C6H10O4/c1-4(7)6(2,9)5(8)10-3/h9H,1-3H3
• InChIKey: LNOXHAVSBXMUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-methyl-3-oxobutanoate
• IUPAC Traditional name: methyl 2-hydroxy-2-methyl-3-oxobutanoate
• Synonyms: Methyl 2-hydroxy-2-methyl-3-oxobutyrate; 2-羟基-2-甲基-3-氧丁酸甲酯

Database IDs

• CAS Number: 72450-34-1
• MDL Number: MFCD00013396
• PubChem SID: 162239316; 24859748
• PubChem CID: 3679637

CALCULATED PROPERTIES

• Acid pKa: 10.892788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13799202
• LogD (pH = 7.4): -0.13812974
• Log P: -0.13799027
• Molar Refractivity: 33.3595 cm^3
• Polarizability: 13.365576 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76 °C/15 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.124 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: CH3COC(OH)(CH3)CO2CH3

DETAILS

Sigma Aldrich - 328782

Packaging
1 g in glass bottle