(1-14C)hexane-1,2,3,4,5,6-hexol

• ChemBase ID: 131152
• Molecular Formular: C6H14O6
• Molecular Mass: 184.16430199
• Monoisotopic Mass: 184.08228016
• SMILES: C(C(C(C(C([14CH2]O)O)O)O)O)O
• Canonical SMILES: O[14CH2]C(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/i1+2
• InChIKey: FBPFZTCFMRRESA-NJFSPNSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^4C)hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (1-^1^4C)hexane-1,2,3,4,5,6-hexol
• Synonyms: D-Mannitol-1-14C

Database IDs

• CAS Number: 88404-24-4
• MDL Number: MFCD00069634
• PubChem SID: 24858390; 162225430
• PubChem CID: 16211940

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

• Apperance: aqueous ethanol solution
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); R
• UN Number: 2910
• German water hazard class: 1
• Hazard Class: 7
• Risk Statements: 11
• Safety Statements: 16
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 40-60 mCi per mmol

DETAILS

Sigma Aldrich - 304840

包装
Combi-vial
Physical form
Ethanol:water (9:1) solution