bis(2-methylbutan-2-yl) dicarbonate

• ChemBase ID: 147033
• Molecular Formular: C12H22O5
• Molecular Mass: 246.30008
• Monoisotopic Mass: 246.1467238
• SMILES: CCC(C)(C)OC(=O)OC(=O)OC(C)(C)CC
• Canonical SMILES: CCC(OC(=O)OC(=O)OC(CC)(C)C)(C)C
• InChI: InChI=1S/C12H22O5/c1-7-11(3,4)16-9(13)15-10(14)17-12(5,6)8-2/h7-8H2,1-6H3
• InChIKey: PGWKKYVDHYLHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-methylbutan-2-yl) dicarbonate
• IUPAC Traditional name: bis(2-methylbutan-2-yl) dicarbonate
• Synonyms: (Amoc)2O; Di-tert-amyl pyrocarbonate; Di-tert-pentyl dicarbonate; Di-tert-amyl dicarbonate; 二叔戊基焦碳酸酯; 二碳酸二叔戊酯; 焦碳酸二叔戊酯

Database IDs

• CAS Number: 68835-89-2
• EC Number: 272-436-1
• MDL Number: MFCD00038320
• Beilstein Number: 2265846
• PubChem SID: 24862112; 24860071; 162241225
• PubChem CID: 4586057

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.079027
• LogD (pH = 7.4): 4.079027
• Log P: 4.079027
• Molar Refractivity: 61.9884 cm^3
• Polarizability: 25.114866 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8

PROPERTIES

Physical Property

• Boiling Point: 70 °C/0.05 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.006 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422; n20/D 1.422(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: [CH3CH2C(CH3)2OCO]2O

DETAILS

Sigma Aldrich - 359831

Packaging
5 mL in glass bottle