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

• ChemBase ID: 127997
• 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+/m1/s1
• InChIKey: CDAISMWEOUEBRE-SHFUYGGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: L-chiro-inositol
• Synonyms: L-(-)-chiro-Inositol; L-chiro-Inositol; L-(-)-手性肌醇

Database IDs

• CAS Number: 551-72-4
• EC Number: 209-000-7
• MDL Number: MFCD00799556
• PubChem SID: 24870461; 162222313
• PubChem CID: 892
• CHEBI ID: 27374
• Chemspider ID: 10199754
• Wikipedia Title: L-chiro-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: 230 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -60°, c = 1.3 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Optical Purity: ee: 99% (GLC)
• Empirical Formula (Hill Notation): C6H12O6

DETAILS

Sigma Aldrich - 468053

Packaging
1 g in glass bottle
100 mg in glass bottle