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

• ChemBase ID: 150479
• Molecular Formular: C6H14O6
• Molecular Mass: 183.16441484
• Monoisotopic Mass: 183.08239301
• SMILES: C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O
• Canonical SMILES: O[13CH2][C@@H]([C@H]([C@@H]([C@@H](CO)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/t3-,4+,5+,6+/m0
• InChIKey: FBPFZTCFMRRESA-AVUGZHLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-(1-^1^3C)hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (2R,3S,4R,5R)-(1-^1^3C)hexane-1,2,3,4,5,6-hexol
• Synonyms: D-Glucitol-1-13C; D-Sorbitol-1-13C; D-葡糖醇-1-13C; D-山梨醇-1-13C

Database IDs

• CAS Number: 132144-93-5
• MDL Number: MFCD00084085
• PubChem SID: 24872461; 162244640
• PubChem CID: 71311469

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

• Melting Point: 98-100 °C(lit.)
• Optical Rotation: [α]25/D +101°, c = 0.5 in acidified ammonium molybdate
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 183.17 by atom % calculation
• Linear Formula: HOCH2[CH(OH)]413CH2OH

DETAILS

Sigma Aldrich - 489182

Packaging
1 g in glass bottle
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.