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

• ChemBase ID: 125685
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+
• InChIKey: CDAISMWEOUEBRE-OQYPVSDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: allo-inositol
• Synonyms: Allo-Inositol; allo-Inositol; 异肌醇

Database IDs

• CAS Number: 643-10-7
• EC Number: 211-393-5
• MDL Number: MFCD00799555
• PubChem SID: 162220035; 24870463
• PubChem CID: 892
• CHEBI ID: 22357
• Chemspider ID: 16736991
• Wikipedia Title: Allo-Inositol

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

Physical Property

• Melting Point: 270-280 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H12O6

DETAILS

Sigma Aldrich - 468088

Packaging
25, 100 mg in glass bottle