2-[2-iodo(1,2-13C2)ethyl]-2-(13C)methyl(2-13C)-1,3-dioxolane

• ChemBase ID: 136020
• Molecular Formular: C6H11IO2
• Molecular Mass: 246.02542935
• Monoisotopic Mass: 245.99379694
• SMILES: [13CH3][13C]1(OCCO1)[13CH2][13CH2]I
• Canonical SMILES: I[13CH2][13CH2][13C]1([13CH3])OCCO1
• InChI: InChI=1S/C6H11IO2/c1-6(2-3-7)8-4-5-9-6/h2-5H2,1H3/i1+1,2+1,3+1,6+1
• InChIKey: SXVDTZCWOQEFBN-HDPXQERQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-iodo(1,2-^1^3C₂)ethyl]-2-(^1^3C)methyl(2-^1^3C)-1,3-dioxolane
• IUPAC Traditional name: 2-[2-iodo(1,2-^1^3C₂)ethyl]-2-(^1^3C)methyl(2-^1^3C)-1,3-dioxolane
• Synonyms: 2-(2-Iodoethyl-13C2)-2-methyl-13C-dioxolane-2-13C; 2-(2-碘乙基-13C2)-2-甲基-13C-二氧戊环-2-13C

Database IDs

• MDL Number: MFCD08702829
• PubChem SID: 162230291
• PubChem CID: 71309547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0305557
• LogD (pH = 7.4): 2.0305557
• Log P: 2.0305557
• Molar Refractivity: 43.8737 cm^3
• Polarizability: 17.643194 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 246.02 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C2H11IO2

DETAILS

Sigma Aldrich - 603783

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.