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| CAS No.: | 643-10-7 |
|---|---|
| Name: | allo-Inositol |
| Molecular Structure: | |
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| Formula: | C6H12O6 |
| Molecular Weight: | 180.158 |
| Synonyms: | Inositol,allo- (8CI);Alloinositol; |
| EINECS: | 211-393-5 |
| Density: | 2.038 g/cm3 |
| Melting Point: | 270-280 °C (dec.)(lit.) |
| Boiling Point: | 291.3 °C at 760 mmHg |
| Flash Point: | 143.4 °C |
| Appearance: | white crystalline powder |
| PSA: | 121.38000 |
| LogP: | -3.83460 |
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Specification
The Allo-Inositol, with CAS registry number 643-10-7, belongs to the following product categories: (1)Biochemistry; (2)Sugars; (3)Vitamin Related Compounds; (4)Vitamins; (5)Carbohydrate Synthesis; (6)Monosaccharides; (7)Specialty Synthesis. It has the systematic name of (1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol. And the chemical formula of this chemical is C6H12O6.
Physical properties of Allo-Inositol: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.7; (5)ACD/KOC (pH 7.4): 1.7; (6)#H bond acceptors: 6; (7)#H bond donors: 6; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 121.38 Å2; (10)Index of Refraction: 1.783; (11)Molar Refractivity: 37.21 cm3; (12)Molar Volume: 88.3 cm3; (13)Polarizability: 14.75×10-24cm3; (14)Surface Tension: 101.6 dyne/cm; (15)Density: 2.038 g/cm3; (16)Flash Point: 143.4 °C; (17)Enthalpy of Vaporization: 61.58 kJ/mol; (18)Boiling Point: 291.3 °C at 760 mmHg; (19)Vapour Pressure: 0.000212 mmHg at 25°C.
Preparation: this chemical can be prepared by hexa-O-acetyl-allo-inositol. This reaction will need reagent aq.-ethanolic HCl.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
(2)InChI: InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+
(3)InChIKey: CDAISMWEOUEBRE-OQYPVSDDBT
(4)Std. 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+
(5)Std. InChIKey: CDAISMWEOUEBRE-OQYPVSDDSA-N