Basic information
- CAS
7332-16-3- Standard SMILES
O=[N+]([O-])OC1C(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1O[N+](=O)[O-]- InChIKey
VAASRZPDHFMMMC-UHFFFAOYSA-N- Molecular formula
- C6H6N6O18
- Average molar mass
- 450.14 g/mol
- Monoisotopic mass
- 449.97385736
Names & identifiers
- Preferred name
- Cyclohexane-1,2,3,4,5,6-hexayl hexanitrate
- IUPAC
- (2,3,4,5,6-pentanitrooxycyclohexyl) nitrate
- English name
- myo-inositol hexanitrate
- Molecular formula
- C6H6N6O18
- Molecular weight
- 450.14
Names & synonyms
DTXSID80994039cyclohexane-1,2,3,4,5,6-hexayl hexanitrateRefChem:1082491DTXCID401421079INOSITOL HEXANITRATEMyo-inositol hexanitrate7332-16-3686T63H73DInositol, hexanitratemyo-Inositol, hexanitrateTolanateScyllitol nitrate
Show more names
myo-Inositol, 1,2,3,4,5,6-hexanitrate
UNII-686T63H73DEINECS 230-831-6MESONITROLNITRINOSENITROSITOLmeso-Inositol, hexanitratescyllo-Inositol, hexanitrateMESOINOSITOL HEXANITRATE
Database identifiers
- CAS
7332-16-3- PubChem CID
- 23746
- DTXSID
DTXSID80994039- UNII
- 686T63H73D
- EC Number
- 230-831-6
- Nikkaji
- J212.328B
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 330 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 526
Physicochemical properties
- Boiling point
- 590.878 · 590.878±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 2.028 · 2.028±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- FDA 21 CFR
- 250.102 · 250.102
- FDA UNII
- 686 T63H73D · 686T63H73D
Chemistry & industry
Suppliers1 total
SelectLab Chemicals GmbH+49-(0)2383-919350 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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