(2R,3R,4R,5S)-(1,2,3,4,5,6-13C6)hexane-1,2,3,4,5,6-hexol

• ChemBase ID: 135374
• Molecular Formular: C6H14O6
• Molecular Mass: 188.12768903
• Monoisotopic Mass: 188.0991672
• SMILES: [13CH2]([13C@H]([13C@H]([13C@@H]([13C@H]([13CH2]O)O)O)O)O)O
• Canonical SMILES: O[13CH2][13C@H]([13C@H]([13C@@H]([13C@H]([13CH2]O)O)O)O)O
• InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: FBPFZTCFMRRESA-GVZKVBLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-(1,2,3,4,5,6-^1^3C₆)hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (2R,3R,4R,5S)-(1,2,3,4,5,6-^1^3C₆)hexane-1,2,3,4,5,6-hexol
• Synonyms: D-Glucitol-13C6; D-Sorbitol-13C6; D-Sorbitol-13C6; Glucarine-13C6; Esasorb-13C6; Cholaxine-13C6; Karion-13C6; Sionite-13C6; Sionon-13C6; D-Glucitol-13C6; D-葡糖醇-13C6; D-山梨醇-13C6

Database IDs

• MDL Number: MFCD08459669
• PubChem SID: 162229648
• PubChem CID: 71309251

CALCULATED PROPERTIES

• Acid pKa: 12.585201
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.7300189
• LogD (pH = 7.4): -3.7300217
• Log P: -3.7300189
• Molar Refractivity: 38.4036 cm^3
• Polarizability: 15.776147 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 94-97°C; 98-100 °C(lit.)
• Optical Rotation: [α]25/D +101°, c = 0.5 in acidified ammonium molybdate
• Mass Shift: M+6

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 188.13 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H14O6

DETAILS

Sigma Aldrich - 605514

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.