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| CAS No.: | 488-44-8 |
|---|---|
| Name: | Allitol |
| Molecular Structure: | |
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| Formula: | C6H14O6 |
| Molecular Weight: | 182.174 |
| Synonyms: | Allit;Allodulcit;Allodulcitol; |
| EINECS: | 200-258-5 |
| Density: | 1.596 g/cm3 |
| Melting Point: | 152 °C |
| Boiling Point: | 494.9 °C at 760 mmHg |
| Flash Point: | 292.5 °C |
| PSA: | 121.38000 |
| LogP: | -3.58540 |
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Specification
The CAS register number of Allitol is 488-44-8. It also can be called as Allodulcit and the IUPAC name about this chemical is (2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol. The molecular formula about this chemical is C6H14O6 and the molecular weight is 182.17356. It belongs to the following product categories which include Allose; Basic Sugars (Mono & Oligosaccharides); Biochemistry; Sugars and so on.
Physical properties about Allitol are: (1)ACD/LogP: -4.67; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.67; (4)ACD/LogD (pH 7.4): -4.67; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 55.38 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 38.89 cm3; (15)Molar Volume: 114.1 cm3; (16)Polarizability: 15.41x10-24cm3; (17)Surface Tension: 99.8 dyne/cm; (18)Density: 1.596 g/cm3; (19)Flash Point: 292.5 °C; (20)Enthalpy of Vaporization: 87.81 kJ/mol; (21)Boiling Point: 494.9 °C at 760 mmHg; (22)Vapour Pressure: 7.22E-12 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
If you want to store it, you should keep the container tightly sealed in dry, cool places. If you store and use this chemical according the rule, it will not be decomposed.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO
(2)InChI: InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
(3)InChIKey: FBPFZTCFMRRESA-FBXFSONDBX
(4)Std. InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
(5)Std. InChIKey: FBPFZTCFMRRESA-FBXFSONDSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intravenous | 20600ug/kg (20.6mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 759, 1967. |