sodium 3-(trimethylsilyl)(2H4)propanoate

• ChemBase ID: 150106
• Molecular Formular: C6H13NaO2Si
• Molecular Mass: 168.24149
• Monoisotopic Mass: 168.05825047
• SMILES: C(C(=O)[O-])C[Si](C)(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)CC[Si](C)(C)C.[Na+]
• InChI: InChI=1S/C6H14O2Si.Na/c1-9(2,3)5-4-6(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1
• InChIKey: OIIWPAYIXDCDNL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(trimethylsilyl)(^2H₄)propanoate
• IUPAC Traditional name: sodium 3-(trimethylsilyl)(^2H₄)propanoate
• Synonyms: TSP-d4; 3-(Trimethylsilyl)propionic-2,2,3,3-d4 acid sodium salt; TSP-deuterated; 2,2,3,3-d(4)-3-(Trimethylsilyl)propionic acid sodium salt, 98+ atom % D; Sodium 3-(Trimethylsilyl)propionate-2,2,3,3-d4; 2,2,3,3-d4-3-(Trimethylsilyl)propionic Acid Sodium Salt; 3-(Trimethylsilyl)propionic Acid-d4 Sodium Salt; 3-(三甲基甲硅烷基)丙酸-2,2,3,3-d4 钠盐; 3-(三甲基甲硅烷基)丙酸钠-2,2,3,3-d4; 3-(三甲基甲硅烷基)丙酸-d4 钠盐; 2,2,3,3-d(4)-3-(三甲基硅基)丙酸 钠盐, 98+原子%D

Database IDs

• CAS Number: 24493-21-8
• EC Number: 246-286-2
• MDL Number: MFCD00002762
• Beilstein Number: 4046239
• PubChem SID: 162244268; 24856180
• PubChem CID: 23688921

CALCULATED PROPERTIES

• Acid pKa: 4.6383324
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9706354
• LogD (pH = 7.4): -0.82544136
• Log P: 1.8876
• Molar Refractivity: 43.8667 cm^3
• Polarizability: 15.13501 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Mass Shift: M+4

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 172.19 by atom % calculation
• Linear Formula: (CH3)3SiCD2CD2CO2Na

DETAILS

Sigma Aldrich - 269913

Packaging
1 g in glass bottle

REFERENCES

• Tynkkynen, T. et al.; Anal. Chim. Acta 648, 105 (2009)
• Water-soluble NMR reference standard.