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

• ChemBase ID: 132258
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
• Canonical SMILES: OC[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
• InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: mannitol
• Synonyms: D-Mannitol-[1-3H(N)]

Database IDs

• CAS Number: 99745-65-0
• MDL Number: MFCD00083402
• PubChem SID: 24896571; 162226535
• PubChem CID: 71308536

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

• Flash Point: 20 °C; 68 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 1
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 15-30 Ci/mmol

DETAILS

Sigma Aldrich - M0781

包装
serum bottle
Physical form
Ethanol:water (9:1) solution