sodium 2-methylbutan-2-olate

• ChemBase ID: 142831
• Molecular Formular: C5H11NaO
• Molecular Mass: 110.13001
• Monoisotopic Mass: 110.07075925
• SMILES: CCC(C)(C)[O-].[Na+]
• Canonical SMILES: CCC(C)(C)[O-].[Na+]
• InChI: InChI=1S/C5H11O.Na/c1-4-5(2,3)6;/h4H2,1-3H3;/q-1;+1
• InChIKey: CGRKYEALWSRNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methylbutan-2-olate
• IUPAC Traditional name: sodium 2-methylbutan-2-olate
• Synonyms: tert-Amyl alcohol sodium salt; Sodium tert-amoxide; Sodium tert-pentoxide solution; Sodium tert-pentoxide; Sodium tert-amylate; Sodium 2-methyl-2-butoxide; Sodium tert-pentyloxide; 叔戊氧基钠; 叔戊醇 钠盐; 叔戊醇钠 溶液; 叔戊醇钠

Database IDs

• CAS Number: 14593-46-5
• EC Number: 238-639-4; 238-369-4
• MDL Number: MFCD00064245
• Beilstein Number: 3983987
• PubChem SID: 24886307; 162237057; 24856952
• PubChem CID: 2733478

CALCULATED PROPERTIES

• Acid pKa: 18.535208
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.057905
• LogD (pH = 7.4): 1.057905
• Log P: 1.057905
• Molar Refractivity: 37.1412 cm^3
• Polarizability: 10.265616 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.904 g/mL at 25 °C
• Refractive Index: n20/D 1.415

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; 3206; UN3206
• German water hazard class: 1
• Hazard Class: 3; 4.2
• Packing Group: 2; II
• Risk Statements: 11-14/15-19-35-37; 11-14/15-35; 11-14-35
• Safety Statements: 16-26-36/37/39-43-45; 6-7/8-22-33-36/37/39; 8-16-26-36/37/39-43-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H251-H314-H335; H251-H228-H314-H318; H251-H314
• GHS Precautionary statements: P210-P235 + P410-P261-P280-P305 + P351 + P338-P310; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P235 + P410-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2; UN 3206 4.2/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.; Reacts violently with water.

Product Information

• Purity: ≥95% (T); 95%
• Concentration: 1.4 M in THF
• Grade: technical
• Linear Formula: NaOC(CH3)2CH2CH3
• Empirical Formula (Hill Notation): C5H11NaO

DETAILS

Sigma Aldrich - 702765

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - 280704

Packaging
100, 500 g in glass bottle

REFERENCES

• Strong, hydrocarbon-soluble base: J. Organomet. Chem., 364, 281 (1989). Useful base for the Wittig reaction: Tetrahedron Lett., 31, 635 (1990).
• In combination with LDA forms a 'superbasic ' reagent: Synthesis, 1493 (1995).