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Molecule
Pentaerythritol Tetranitrate
CAS: 78-11-5 · C5H8N4O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-11-5
- Molecular Formula
- C5H8N4O12
- Molecular Mass
- 316.14 g/mol
Identifiers
CAS Registry Number
78-11-5
SMILES
O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI Key
TZRXHJWUDPFEEY-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2
Names and Synonyms
- Pentaerythritol Tetranitrate Common Name
- 1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, 1,3-dinitrate Synonym
- Pentaerythritol, tetranitrate Synonym
- 1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester) Synonym
- Angicap Synonym
- Angitet Synonym
- Antora Synonym
- Arcotrate Synonym
- Baritrate Synonym
- 2,2-Bis(hydroxymethyl)-1,3-propanediol tetranitrate Synonym
- CHot Synonym
- Deltrate 20 Synonym
- Duotrate Synonym
- Erinit Synonym
- Hasethrol Synonym
- Kaytrate Synonym
- Lowetrate Synonym
- Martrate 45 Synonym
- Metranil Synonym
- Mycardol Synonym
- Myotrate 10 Synonym
- Neo-Corovas Synonym
- Neopentanetetrayl nitrate Synonym
- Niperyt Synonym
- Niperyth Synonym
- Nitropenta Synonym
- Nitropentaerythrite Synonym
- Nitropentaerythritol Synonym
- Nitrotalans Synonym
- Pencard Synonym
- Pentaerythrityl tetranitrate Synonym
- Pentafin Synonym
- Pentanitrine Synonym
- Pentestan 80 Synonym
- Pentetrate Unicelles Synonym
- Penthrit Synonym
- Penthrite Synonym
- Pentitrate Synonym
- Pentrate Synonym
- Pentrite Synonym
- Pentritol Synonym
- Pentryate Synonym
- Pergitral Synonym
- Peridex LA Synonym
- Peritrate Synonym
- Perityl Synonym
- PETN Synonym
- Prevangor Synonym
- Quintrate Synonym
- Rythritol Synonym
- Subicard Synonym
- Tanipent Synonym
- Tentrate 20 Synonym
- Tetranitropentaerythrite Synonym
- Tetrasule Synonym
- Tranite D-Lay Synonym
- Vasodiatol Synonym
- Vaso 80 Unicelles Synonym
- Nitropenton Synonym
- Extex Synonym
- TEN Synonym
- Tetranitropentaerythritol Synonym
- XTX 8003 Synonym
- Nitropenta 7W Synonym
- Vasolat Synonym
- Pentanitrol Synonym
- Lentrat Synonym
- Pentral 80 Synonym
- Dipentrate Synonym
- Dilcoran 80 Synonym
- Peridex Synonym
- Cardiacap Synonym
- Nitropent Synonym
- Nitrinal Synonym
- Pen-Tetra Synonym
- Pentrinat Synonym
- Nitro-Riletten Synonym
- Nitrin Synonym
- Nitrine Synonym
- Nitrolong Synonym
- Penta Synonym
- Pentaerithrityl tetranitrate Synonym
- LX 13 Synonym
- PBXN 301 Synonym
- LX 02-1 Synonym
- LX 08-0 Synonym
- LX 16 Synonym
- LX 16 (explosive) Synonym
- C 2 Synonym
- C 2 (explosive) Synonym
- Terpate Synonym
- Pentafilin Synonym
- Tena Synonym
- Tena (explosive) Synonym
- PENT Synonym
- PP 83 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.14 g/mol | CAS Common Chemistry |
| 316.135 g/mol | RDKit | |
| Density | 1.77 g/cm³ | CAS Common Chemistry |
| 1.773 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentaerythritol_tetranitrate | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TZRXHJWUDPFEEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | Pentaerythritol, tetranitrate | CAS Common Chemistry |
| Pentaerythritol tetranitrate | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 209.48 Ų | RDKit |
| 190.12 Ų | chempirical lib | |
| LogP | -1.1939999999999997 | RDKit |
| -1.194 | RDKit | |
| Molar Refractivity | 54.218600000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 316.01387169599997 g/mol | RDKit |
| Boiling Point | 180 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 316.14 g/mol; density = 1.770 g/mL. Edit any field — others recompute live.
