sodium 2,2-dimethylpropanoate hydrate

• ChemBase ID: 148234
• Molecular Formular: C5H11NaO3
• Molecular Mass: 142.12881
• Monoisotopic Mass: 142.06058849
• SMILES: CC(C)(C)C(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)C(C)(C)C.O.[Na+]
• InChI: InChI=1S/C5H10O2.Na.H2O/c1-5(2,3)4(6)7;;/h1-3H3,(H,6,7);;1H2/q;+1;/p-1
• InChIKey: OXKVPNMBQUHJHF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,2-dimethylpropanoate hydrate
• IUPAC Traditional name: sodium hydrate pivalate
• Synonyms: Trimethylacetic acid sodium salt hydrate; Sodium trimethylacetate hydrate; 三甲基乙酸 钠盐 水合物; 特戊酸钠 水合物

Database IDs

• CAS Number: 143174-36-1
• EC Number: 214-678-2
• MDL Number: MFCD00150782
• PubChem SID: 162242410; 24858742
• PubChem CID: 23666172

CALCULATED PROPERTIES

• Acid pKa: 4.9282084
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9017428
• LogD (pH = 7.4): -0.8606092
• Log P: 1.5761907
• Molar Refractivity: 37.1832 cm^3
• Polarizability: 10.361316 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CCO2Na · xH2O

DETAILS

Sigma Aldrich - 309591

Packaging
10, 50 g in glass bottle