cyclohexane-1,2,3,4,5,6-hexol

• ChemBase ID: 105272
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: OC1C(O)C(O)C(O)C(O)C1O
• Canonical SMILES: OC1C(O)C(O)C(C(C1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
• InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (-)-inositol
• Synonyms: Scyllitol; scyllo-INOSITOL; Cyclohexane-1,2,3,4,5,6-hexaol

Database IDs

• CAS Number: 6917-35-7; 488-59-5
• MDL Number: MFCD00077932
• PubChem SID: 162093829
• PubChem CID: 892

CALCULATED PROPERTIES

• Acid pKa: 12.285498
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.7820098
• LogD (pH = 7.4): -3.7820153
• Log P: -3.7820096
• Molar Refractivity: 35.775 cm^3
• Polarizability: 15.092376 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02159603

(Scyllitol)