b-D-Glucopyranoside, propyl (34384-77-5)

The Propyl beta-D-glucopyranoside, with the CAS registry number 34384-77-5 and EINECS registry number 251-985-0, has the IUPAC name of 2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol. And the molecular formula of the chemical is C₉H₁₈O₆.

The characteristics of Propyl beta-D-glucopyranoside are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 3.1; (5)ACD/KOC (pH 7.4): 3.1; (6)#H bond acceptors: 6; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 8; (9)Polar Surface Area: 99.38 Å²; (10)Index of Refraction: 1.533; (11)Molar Refractivity: 51.18 cm³; (12)Molar Volume: 164.7 cm³; (13)Polarizability: 20.29×10^-24cm³; (14)Surface Tension: 60.5 dyne/cm; (15)Density: 1.34 g/cm³; (16)Flash Point: 197.5 °C; (17)Enthalpy of Vaporization: 75.6 kJ/mol; (18)Boiling Point: 402.9 °C at 760 mmHg; (19)Vapour Pressure: 3.62E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC[C@H]1O[C@@H](OCCC)[C@H](O)[C@@H](O)[C@@H]1O
(2)InChI: InChI=1/C9H18O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h5-13H,2-4H2,1H3/t5-,6-,7+,8-,9-/m1/s1
(3)InChIKey: ITOWTHYPYGRTRL-SYHAXYEDBZ