caesium(1+) ion 2,2-dimethylpropanoate

• ChemBase ID: 141168
• Molecular Formular: C5H9CsO2
• Molecular Mass: 234.02921
• Monoisotopic Mass: 233.96570553
• SMILES: CC(C)(C)C(=O)[O-].[Cs+]
• Canonical SMILES: [O-]C(=O)C(C)(C)C.[Cs+]
• InChI: InChI=1S/C5H10O2.Cs/c1-5(2,3)4(6)7;/h1-3H3,(H,6,7);/q;+1/p-1
• InChIKey: LGVUAXNPXVXCCW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: caesium(1+) ion 2,2-dimethylpropanoate
• IUPAC Traditional name: caesium(1+) ion pivalate
• Synonyms: Cesium 2,2-dimethylpropanoate; Cesium trimethylacetate; Cesium pivalate; 2,2-二甲基丙酸铯; 三甲基乙酸铯; 新戊酸铯

Database IDs

• CAS Number: 20442-70-0
• MDL Number: MFCD10567040
• PubChem SID: 162235403
• PubChem CID: 583616

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

Physical Property

• Melting Point: 344-348 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 98%
• Empirical Formula (Hill Notation): C5H9O2Cs

DETAILS

Sigma Aldrich - 694037

Packaging
5, 25 g in glass bottle