1,3-di-tert-butyl (1,2,3-13C3)propanedioate

• ChemBase ID: 136154
• Molecular Formular: C11H20O4
• Molecular Mass: 219.25206451
• Monoisotopic Mass: 219.14622363
• SMILES: CC(C)(C)O[13C](=O)[13CH2][13C](=O)OC(C)(C)C
• Canonical SMILES: O=[13C](OC(C)(C)C)[13CH2][13C](=O)OC(C)(C)C
• InChI: InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3/i7+1,8+1,9+1
• InChIKey: CLPHAYNBNTVRDI-ULEDQSHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl (1,2,3-^1^3C₃)propanedioate
• IUPAC Traditional name: 1,3-di-tert-butyl (1,2,3-^1^3C₃)propanedioate
• Synonyms: Di-tert-butyl malonate-1,2,3-13C3; 丙二酸二叔丁酯-1,2,3-13C3

Database IDs

• MDL Number: MFCD12546041
• PubChem SID: 162230425
• PubChem CID: 71309626

CALCULATED PROPERTIES

• Acid pKa: 11.642157
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.06859
• LogD (pH = 7.4): 2.0685654
• Log P: 2.0685902
• Molar Refractivity: 56.1372 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-111 °C/22 mmHg
• Flash Point: 190.4 °F; 88 °C
• Density: 0.979 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 219.22 by atom % calculation
• Linear Formula: (CH3)3CO13CO13CH213COOC(CH3)3

DETAILS

Sigma Aldrich - 704989

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.