2-[(1-13C)acetyloxy](1,2-13C2)ethynyl (1-13C)acetate

• ChemBase ID: 135178
• Molecular Formular: C6H6O4
• Molecular Mass: 146.08005935
• Monoisotopic Mass: 146.04002802
• SMILES: C[13C](=O)O[13C]#[13C]O[13C](=O)C
• Canonical SMILES: C[13C](=O)O[13C]#[13C]O[13C](=O)C
• InChI: InChI=1S/C6H6O4/c1-5(7)9-3-4-10-6(2)8/h1-2H3/i3+1,4+1,5+1,6+1
• InChIKey: HBWZJWMTDFDIFN-PQVJJBODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-^1^3C)acetyloxy](1,2-^1^3C₂)ethynyl (1-^1^3C)acetate
• IUPAC Traditional name: 2-[(1-^1^3C)acetyloxy](1,2-^1^3C₂)ethynyl (1-^1^3C)acetate
• Synonyms: Dimethyl acetylenedicarboxylate-1,2,3,4-13C4; 丁炔二酸二甲酯-13C4

Database IDs

• MDL Number: MFCD04118152
• PubChem SID: 162229453
• PubChem CID: 71309132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1134
• LogD (pH = 7.4): -0.1134
• Log P: -0.1134
• Molar Refractivity: 28.8322 cm^3
• Polarizability: 12.367345 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.156 g/mL at 25 °C
• Mass Shift: M+4

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 146.04 by atom % calculation
• Linear Formula: CH313CO213C≡13C13CO2CH3

DETAILS

Sigma Aldrich - 604054

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.