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30236-29-4

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Basic Information
CAS No.: 30236-29-4
Name: 1,3,4,6-tetra-O-nitro-beta-D-fructofuranosyl 2,3,4,6-tetra-O-nitro-alpha-D-glucopyranoside
Molecular Structure:
Molecular Structure of 30236-29-4 (1,3,4,6-tetra-O-nitro-beta-D-fructofuranosyl 2,3,4,6-tetra-O-nitro-alpha-D-glucopyranoside)
Formula: C12H14 N8 O27
Molecular Weight: 702.281
Synonyms: Sucrose,octanitrate (6CI,8CI)
Density: 1.98g/cm3
Boiling Point: 816.7°Cat760mmHg
Flash Point: 325.3°C
Safety: An unstable substance forbidden from transport. When heated to decomposition it emits toxic vapors of NOx and Cl−.
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  • a-D-Glucopyranoside,1,3,4,6-tetra-O-nitro-b-D-fructofuranosyl, tetranitrate (9CI)

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    30236-29-4

    a-D-Glucopyranoside,1,3,4,6-tetra-O-nitro-b-D-fructofuranosyl, tetranitrate (9CI)

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    factory?direct?sale Application:Fine chemical intermediates, used as the main raw material for the synthesis of various pesticides, medicines, surfactants, polymer monomers, and antifungal agents

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Chemistry

Molecule structure of Sucrose octanitrate (CAS NO.30236-29-4) :

IUPAC Name of Sucrose octanitrate (CAS NO.30236-29-4) : [(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dinitrooxy-2,5-bis(nitrooxymethyl)oxolan-2-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate 
Molecular Weight: 702.27696 g/mol
Molecular Formula: C12H14N8O27 
Density: 1.98 g/cm3 
Boiling Point: 816.7 °C at 760 mmHg 
Flash Point: 325.3 °C
Index of Refraction: 1.599
Molar Refractivity: 120.82 cm3
Molar Volume: 353.4 cm3
Polarizability: 47.9×10-24 cm3
Surface Tension: 103 dyne/cm 
Enthalpy of Vaporization: 114.6 kJ/mol
Vapour Pressure: 1E-25 mmHg at 25 °C
XLogP3-AA: 2.1
H-Bond Acceptor: 27
Rotatable Bond Count: 13
Exact Mass: 701.996837
MonoIsotopic Mass: 701.996837
Topological Polar Surface Area: 447
Heavy Atom Count: 47
Complexity: 1190
Defined Atom StereoCenter Count: 9
Canonical SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])
CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
Isomeric SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChI: InChI=1S/C12H14N8O27/c21-13(22)37-1-4-6(43-16(27)28)8(45-18(31)32)9(46-19(33)34)11(40-4)42-12(3-39-15(25)26)10(47-20(35)36)7(44-17(29)30)5(41-12)2-38-14(23)24/h4-11H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChIKey of Sucrose octanitrate (CAS NO.30236-29-4) : OTDZXQINPOLBHS-UGDNZRGBSA-N

Safety Profile

An unstable substance forbidden from transport. When heated to decomposition it emits toxic vapors of NOx and Cl−.

Standards and Recommendations

DOT Classification:  Forbidden