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85618-21-9

Basic Information
CAS No.: 85618-21-9
Name: b-D-Glucopyranoside, octyl 1-thio-
Article Data: 5
Cas Database
Molecular Structure:
Molecular Structure of 85618-21-9 (b-D-Glucopyranoside, octyl 1-thio-)
Formula: C14H28O5S
Molecular Weight: 308.43
Synonyms: 1-n-Octylb-D-thioglucopyranoside;Octyl b-D-thioglucopyranoside;Octyl b-thioglucoside;S-Octyl-1-thio-b-D-glucopyranose;n-Octyl b-D-thioglucopyranoside;
EINECS: 617-729-0
Density: 1.21 g/cm3
Melting Point: 125-131 °C
Boiling Point: 489.7 °C at 760 mmHg
Flash Point: 250 °C
Solubility: Soluble in water
Appearance: colourless waxy semi-solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25-37/39-26
Transport Information: N/A
PSA: 115.45000
LogP: 0.88000
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Chemistry

Product Name: beta-D-Glucopyranoside, octyl 1-thio- (CAS NO.85618-21-9)

Molecular Formula: C14H28O5S
Molecular Weight: 308.43g/mol
Mol File: 85618-21-9.mol
Appearance: Colourless Waxy Semi-Solid
Melting Point: 125-131 °C
Storage Temperature: -20°C
Index of Refraction: 1.547 
Molar Refractivity: 80.61 cm3 
Molar Volume: 253.9 cm3  
Surface Tension: 55 dyne/cm 
Density: 1.21 g/cm3 
Flash Point: 250 °C 
Enthalpy of Vaporization: 87.1 kJ/mol
Boiling Point: 489.7 °C at 760 mmHg 
Vapour Pressure: 1.21E-11 mmHg at 25°C 
XLogP3-AA: 2.2
H-Bond Donor: 4
H-Bond Acceptor: 5
Structure Descriptors of beta-D-Glucopyranoside, octyl 1-thio- (CAS NO.85618-21-9):
  IUPAC Name: 2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
  Canonical SMILES: CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
  InChI: InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3 
  InChIKey: CGVLVOOFCGWBCS-UHFFFAOYSA-N
Product Categories: Carbohydrates & Derivatives; Detergents; Carbohydrates

Safety Profile

Safety Information of beta-D-Glucopyranoside, octyl 1-thio- (CAS NO.85618-21-9):
Hazard Codes: XiIrritant
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-37/39-26 
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes. 
S37/39:Wear suitable gloves and eye/face protection. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
F: 3-10

Specification

 beta-D-Glucopyranoside, octyl 1-thio- , its CAS NO. is 85618-21-9, the synonyms are  N-Octyl-beta-D-thioglucoside ; Octylthioglucoside .