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

• ChemBase ID: 134741
• Molecular Formular: C6H14O6
• Molecular Mass: 183.16441484
• Monoisotopic Mass: 183.08239301
• SMILES: C([C@H]([C@H]([C@@H]([13C@@H](CO)O)O)O)O)O
• Canonical SMILES: OC[13C@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/i3+1
• InChIKey: FBPFZTCFMRRESA-ZRXDASGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-(2-^1^3C)hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (2R,3S,4R,5R)-(2-^1^3C)hexane-1,2,3,4,5,6-hexol
• Synonyms: D-Mannitol-2-13C; D-甘露糖醇-2-13C

Database IDs

• CAS Number: 287100-69-0
• PubChem SID: 162229017
• PubChem CID: 71308893

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: 167-170 °C(lit.)
• Optical Rotation: [α]25/D +141°, c = 0.4 in acidified ammonium molybdate
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 183.17 by atom % calculation
• Linear Formula: HOCH2[CH(OH)]313CH(OH)CH2OH

DETAILS

Sigma Aldrich - 591424

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.