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Molecule
Hmx
CAS: 2691-41-0 · C4H8N8O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2691-41-0
- Molecular Formula
- C4H8N8O8
- Molecular Mass
- 296.16 g/mol
Identifiers
CAS Registry Number
2691-41-0
SMILES
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChI Key
UZGLIIJVICEWHF-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2
Names and Synonyms
- Hmx Common Name
- PBXC 121 Synonym
- 1,3,5,7-Tetrazocine, octahydro-1,3,5,7-tetranitro- Synonym
- Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine Synonym
- Cyclotetramethylenetetranitramine Synonym
- HMX Synonym
- β-HMX Synonym
- γ-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine Synonym
- Octogen Synonym
- 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane Synonym
- Tetramethylenetetranitramine Synonym
- Octahydro-1,3,5,7-tetranitro-s-tetrazocine Synonym
- Oktogen Synonym
- LX 14-0 Synonym
- HW 4 Synonym
- Homocyclonite Synonym
- 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Synonym
- HMX 2 Synonym
- PBXK-C 1203 Synonym
- IRX 21 Synonym
- SW 21 Synonym
- JO 9159 Synonym
- PBXN 9 Synonym
- PBXW 11 Synonym
- PBXC 126 Synonym
- PBXC 129 Synonym
- ORA 86B Synonym
- Rowanex 2000 Synonym
- PBXW 128 Synonym
- PBXN 110 Synonym
- PBXW 113 Synonym
- PBXN 101 Synonym
- PBXN 5 Synonym
- JO-X Synonym
- Renowex 1001 Synonym
- Rowanex 3000 Synonym
- LX 14 Synonym
- Okfol Synonym
- Oktoflen Synonym
- Octagen Synonym
- PBXN 112 Synonym
- EDC 24 Synonym
- PBXC 119 Synonym
- 1,3,5,7-Tetranitroperhydro-1,3,5,7-tetrazocine Synonym
- OF 8 Synonym
- JO 11C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 278 °C | CAS Common Chemistry |
| Name | Octogen | CAS Common Chemistry |
| Molecular Mass | 296.16 g/mol | CAS Common Chemistry |
| 296.15600000000006 g/mol | RDKit | |
| 296.156 g/mol | RDKit | |
| Density | 1.78 g/cm³ | CAS Common Chemistry |
| 1.78 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/HMX | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UZGLIIJVICEWHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 185.52 Ų | RDKit |
| LogP | -2.195199999999998 | RDKit |
| -2.1952 | RDKit | |
| Molar Refractivity | 54.80160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 296.04650921599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 296.16 g/mol; density = 1.780 g/mL. Edit any field — others recompute live.
