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

• ChemBase ID: 135193
• Molecular Formular: C6H14O6
• Molecular Mass: 183.16441484
• Monoisotopic Mass: 183.08239301
• SMILES: C(C(C(C([13CH](CO)O)O)O)O)O
• Canonical SMILES: OC[13CH](C(C(C(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/i3+1
• InChIKey: FBPFZTCFMRRESA-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162229468
• PubChem CID: 71309142

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

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 183.08 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H14O6

DETAILS

Sigma Aldrich - 605522

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.