CAS No.488-44-8,Allitol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	488-44-8
Name:	Allitol
Article Data:	34

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.