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

• ChemBase ID: 129588
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: OC([C@H](O)[C@@H](O)[C@H](O)CO)CO
• Canonical SMILES: OCC([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-NQAPHZHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S)-hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (2R,3S,4S)-hexane-1,2,3,4,5,6-hexol
• Synonyms: D-glucitol; D-Sorbitol; Sorbogem; Sorbo; Sorbitol

Database IDs

• CAS Number: 50-70-4
• PubChem SID: 162223878
• PubChem CID: 5780; 71308275
• CHEBI ID: 17317
• ATC CODE: A06AG07; V04CC01; B05CX02; A06AD18
• CHEMBL: 1682
• Chemspider ID: 96680
• DrugBank ID: DB01638
• MeSH Name: Sorbitol
• Unique Ingredient Identifier: 506T60A25R
• Wikipedia Title: Sorbitol

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: 95°C
• Boiling Point: 296°C
• Flash Point: 100°C
• Auto Ignition Point: 150°C
• Density: 1.489 g/cm3

Safety Information

• NFPA704:
  

  1

  2

  0