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Allitol

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Name

Allitol

EINECS 200-258-5
CAS No. 488-44-8 Density 1.596 g/cm3
PSA 121.38000 LogP -3.58540
Solubility N/A Melting Point 152 °C
Formula C6H14O6 Boiling Point 494.9 °C at 760 mmHg
Molecular Weight 182.174 Flash Point 292.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 488-44-8 (Allitol) Hazard Symbols N/A
Synonyms

Allit;Allodulcit;Allodulcitol;

Article Data 34

Allitol 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.

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