sodium 4-methyl-2-oxopentanoate hydrate

• ChemBase ID: 150969
• Molecular Formular: C6H11NaO4
• Molecular Mass: 170.13891
• Monoisotopic Mass: 170.05550311
• SMILES: CC(C)CC(=O)C(=O)[O-].O.[Na+]
• Canonical SMILES: CC(CC(=O)C(=O)[O-])C.O.[Na+]
• InChI: InChI=1S/C6H10O3.Na.H2O/c1-4(2)3-5(7)6(8)9;;/h4H,3H2,1-2H3,(H,8,9);;1H2/q;+1;/p-1
• InChIKey: FUDIEMDWYRETTC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methyl-2-oxopentanoate hydrate
• IUPAC Traditional name: sodium hydrate α-ketoisocaproate
• Synonyms: 4-Methyl-2-oxopentanoic acid sodium salt hydrate

Database IDs

• CAS Number: 332360-07-3
• MDL Number: MFCD00150776
• PubChem SID: 24851885; 162245128
• PubChem CID: 23680490

CALCULATED PROPERTIES

• Acid pKa: 3.5280511
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4667107
• LogD (pH = 7.4): -1.8688251
• Log P: 1.4979975
• Molar Refractivity: 42.6033 cm^3
• Polarizability: 12.32327 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%
• Linear Formula: (CH3)2CHCH2COCO2Na · xH2O

DETAILS

Sigma Aldrich - 198986

Packaging
25 g in poly bottle
Application
Condensation with α-amino ketones and subsequent cyclization provides pyrazinones.1,2