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| CAS No.: | 604-68-2 |
|---|---|
| Name: | Glucose pentaacetate |
| Article Data: | 20 |
| Molecular Structure: | |
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|
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| Formula: | C16H22O11 |
| Molecular Weight: | 390.344 |
| Synonyms: | 1,2,3,4,6-Penta-O-acetyl-a-D-glucopyranose;1,2,3,4,6-Penta-O-acetyl-α-D-glucopyranose;α-D-Glucopyranose pentaacetate;α-D-Glucose pentaacetate;A-D-Glucose pentaacetate; |
| EINECS: | 210-073-2 |
| Density: | 1.3 g/cm3 |
| Melting Point: | 111-113 °C |
| Boiling Point: | 434.8 °C at 760 mmHg |
| Flash Point: | 188.1 °C |
| Solubility: | < 5 G/L (25℃) |
| Appearance: | odorless white powder |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 21-36/38-46-62-63 |
| Safety: | 24/25-53-36/37-26-25 |
| PSA: | 140.73000 |
| LogP: | -0.36740 |
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Specification
The CAS registry number of Pentaacetyl-alpha-D-glucose is 604-68-2. The systematic name is 1,2,3,4,6-penta-O-acetyl-α-D-glucopyranose. Its EINECS registry number is 210-073-2. In addition, the molecular formula is C16H22O11 and the molecular weight is 390.34. It is a kind of white to light yellow crystal powder and belongs to the classes of Biochemistry; Glucose; O-Substituted Sugars; Sugars.
Physical properties about this chemical are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.15; (6)ACD/BCF (pH 7.4): 11.15; (7)ACD/KOC (pH 5.5): 195.56; (8)ACD/KOC (pH 7.4): 195.56; (9)#H bond acceptors: 11; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 140.73 Å2; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 85 cm3; (15)Molar Volume: 298 cm3; (16)Polarizability: 33.69 ×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 188.1 °C; (20)Enthalpy of Vaporization: 69.09 kJ/mol; (21)Boiling Point: 434.8 °C at 760 mmHg; (22)Vapour Pressure: 9.23E-08 mmHg at 25°C.
Preparation of Pentaacetyl-alpha-D-glucose: it can be prepared by acetic acid anhydride and D-glucose. This reaction is a kind of acetylation reaction and will need reagent iodine. The reaction time is 30 minutes at reaction temperature of 20 °C. The yield is about 98%.
Uses of Pentaacetyl-alpha-D-glucose: it is used as an important intermediate to get glycosides and oligosaccharides. And it can react with but-3-en-1-ol to get 3-butenyl 2,3,4,6-tetra-O-acetyl-a-D-glucopyranoside. This reaction will need reagent SnCl4 and solvent CH2Cl2. The yield is about 55% at ambient temperature.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful in contact with skin and irritating to the eyes. And it may cause heritable genetic damage and harm to the unborn child. In addition, it may has risk of impaired fertility. You should avoid exposure-obtain special instruction before use. During using it, wear suitable protective clothing and gloves. And you should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)C
(2)InChI: InChI=1/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
(3)InChIKey: LPTITAGPBXDDGR-LJIZCISZBW