(3S,4R,5R)-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one

• ChemBase ID: 139518
• Molecular Formular: C6H12O6
• Molecular Mass: 186.11180903
• Monoisotopic Mass: 186.08351713
• SMILES: [13CH2]([13C@H]([13C@H]([13C@@H]([13C](=O)[13CH2]O)O)O)O)O
• Canonical SMILES: O[13CH2][13C@H]([13C@H]([13C@@H]([13C](=O)[13CH2]O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: BJHIKXHVCXFQLS-HJLYHLTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R)-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-^1^3C₆)hexan-2-one
• IUPAC Traditional name: (3S,4R,5R)-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-^1^3C₆)hexan-2-one
• Synonyms: D-Fructose-13C6; D-(-)-果糖-13C6

Database IDs

• CAS Number: 201595-65-5
• MDL Number: MFCD00144075
• PubChem SID: 162233766; 24881186
• PubChem CID: 71310259

CALCULATED PROPERTIES

• Acid pKa: 9.481385
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2670772
• LogD (pH = 7.4): -3.2706153
• Log P: -3.267032
• Molar Refractivity: 37.5618 cm^3
• Polarizability: 15.251392 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -93.5°, c = 2 in H2O (trace NH4OH)
• Mass Shift: M+6

Safety Information

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

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 186.06 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H12O6

DETAILS

Sigma Aldrich - 587621

Packaging
500 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.