Name: BUTYL-BETA-D-GLUCOPYRANOSIDE
SKU: 5391-18-4

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Basic Information

Molecular Structure:
CAS No.:	5391-18-4
Name:	BUTYL-BETA-D-GLUCOPYRANOSIDE
Article Data:	28

Formula:	C₁₀H₂₀O₆
Molecular Weight:	236.265
Synonyms:	Glucopyranoside,butyl, b-D- (6CI,7CI,8CI);Butylglucoside;Butyl b-D-glucopyranoside;n-Butyl-b-D-glucopyranoside;
EINECS:	226-387-8
Density:	1.3 g/cm³
Melting Point:	86-87 °C
Boiling Point:	412 °C at 760 mmHg
Flash Point:	202.9 °C
PSA:	99.38000
LogP:	-1.39700

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Specification

The Butyl beta-D-glucopyranoside, with the CAS registry number 5391-18-4 and EINECS registry number 226-387-8, has the IUPAC name of (2R,3R,4S,5S,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol. And the molecular formula of the chemical is C₁₀H₂₀O₆.

The characteristics of Butyl beta-D-glucopyranoside are as followings: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.04; (8)ACD/KOC (pH 7.4): 6.04; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 55.38 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 55.81 cm³; (15)Molar Volume: 181 cm³; (16)Polarizability: 22.12×10^-24cm³; (17)Surface Tension: 57.9 dyne/cm; (18)Density: 1.3 g/cm³; (19)Flash Point: 202.9 °C; (20)Enthalpy of Vaporization: 76.78 kJ/mol; (21)Boiling Point: 412 °C at 760 mmHg; (22)Vapour Pressure: 1.66E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(CCCC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
(2)InChI: InChI=1/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1
(3)InChIKey: BZANQLIRVMZFOS-HOTMZDKIBG