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165524-85-6

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Basic Information
CAS No.: 165524-85-6
Name: 6-O-BENZYL-D-GLUCAL,
Article Data: 5
Molecular Structure:
Molecular Structure of 165524-85-6 (6-O-BENZYL-D-GLUCAL,)
Formula: C13H16O4
Molecular Weight: 236.268
Synonyms: 1,5-anhydro-6-O-benzyl-2-deoxy-D-arabino-hex-1-enitol
Density: 1.247 g/cm3
Boiling Point: 384.1 °C at 760 mmHg
Flash Point: 186.1 °C
PSA: 58.92000
LogP: 0.83750
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Specification

The D-arabino-Hex-1-enitol,1,5-anhydro-2-deoxy-6-O-(phenylmethyl)-, with CAS registry number 165524-85-6, has the systematic name of 1,5-anhydro-6-O-benzyl-2-deoxy-D-arabino-hex-1-enitol. Besides this, it is also called 6-O-BenzyL-D-Glucal. And the chemical formula of this chemical is C13H16O4.

Physical properties of D-arabino-Hex-1-enitol,1,5-anhydro-2-deoxy-6-O-(phenylmethyl)-: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 2.36; (6)ACD/BCF (pH 7.4): 2.36; (7)ACD/KOC (pH 5.5): 64.28; (8)ACD/KOC (pH 7.4): 64.28; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 36.92 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 63 cm3; (15)Molar Volume: 189.4 cm3; (16)Polarizability: 24.97×10-24cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.247 g/cm3; (19)Flash Point: 186.1 °C; (20)Enthalpy of Vaporization: 66.74 kJ/mol; (21)Boiling Point: 384.1 °C at 760 mmHg; (22)Vapour Pressure: 1.38E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(Cc1ccccc1)C[C@H]2O\C=C/[C@@H](O)[C@@H]2O
(2)InChI: InChI=1/C13H16O4/c14-11-6-7-17-12(13(11)15)9-16-8-10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11-,12-,13+/m1/s1
(3)InChIKey: RHDGBCAJRWMYHR-UPJWGTAABL
(4)Std. InChI: InChI=1S/C13H16O4/c14-11-6-7-17-12(13(11)15)9-16-8-10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11-,12-,13+/m1/s1
(5)Std. InChIKey: RHDGBCAJRWMYHR-UPJWGTAASA-N