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

• ChemBase ID: 135372
• 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
• InChIKey: FBPFZTCFMRRESA-CCCNNFAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-(1-^1^3C)hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (2S,3S,4R,5R)-(1-^1^3C)hexane-1,2,3,4,5,6-hexol
• Synonyms: D-Mannitol-1-13C,1,1-d2; D-Mannitol-1-13C; D-甘露糖醇-1-13C,1,1-d2; D-甘露糖醇-1-13C

Database IDs

• CAS Number: 132202-29-0
• MDL Number: MFCD00084008; MFCD04118224
• PubChem SID: 24868942; 162229646
• PubChem CID: 71309249

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; M+3

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 183.17 by atom % calculation; mol wt 185.14 by atom % calculation
• Linear Formula: HOCH2[CH(OH)]413CD2OH; HOCH2[CH(OH)]413CH2OH

DETAILS

Sigma Aldrich - 454613

Packaging
1 g in glass bottle
250 mg 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.

Sigma Aldrich - 608181

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.