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Pentaerythritol Tetranitrate
CAS: 78-11-5 | C5H8N4O12
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
78-11-5
Molecular Formula:
C5H8N4O12
Molecular Mass:
316.14 g/mol
Names and Synonyms:
Pentaerythritol Tetranitrate
1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, 1,3-dinitrate
Pentaerythritol, tetranitrate
1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester)
Angicap
Angitet
Antora
Arcotrate
Baritrate
2,2-Bis(hydroxymethyl)-1,3-propanediol tetranitrate
CHot
Deltrate 20
Duotrate
Erinit
Hasethrol
Kaytrate
Lowetrate
Martrate 45
Metranil
Mycardol
Myotrate 10
Neo-Corovas
Neopentanetetrayl nitrate
Niperyt
Niperyth
Nitropenta
Nitropentaerythrite
Nitropentaerythritol
Nitrotalans
Pencard
Pentaerythrityl tetranitrate
Pentafin
Pentanitrine
Pentestan 80
Pentetrate Unicelles
Penthrit
Penthrite
Pentitrate
Pentrate
Pentrite
Pentritol
Pentryate
Pergitral
Peridex LA
Peritrate
Perityl
PETN
Prevangor
Quintrate
Rythritol
Subicard
Tanipent
Tentrate 20
Tetranitropentaerythrite
Tetrasule
Tranite D-Lay
Vasodiatol
Vaso 80 Unicelles
Nitropenton
Extex
TEN
Tetranitropentaerythritol
XTX 8003
Nitropenta 7W
Vasolat
Pentanitrol
Lentrat
Pentral 80
Dipentrate
Dilcoran 80
Peridex
Cardiacap
Nitropent
Nitrinal
Pen-Tetra
Pentrinat
Nitro-Riletten
Nitrin
Nitrine
Nitrolong
Penta
Pentaerithrityl tetranitrate
LX 13
PBXN 301
LX 02-1
LX 08-0
LX 16
LX 16 (explosive)
C 2
C 2 (explosive)
Terpate
Pentafilin
Tena
Tena (explosive)
PENT
PP 83
Identifiers:
SMILES:
O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
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
Key Properties
Boiling Point
180 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
140 °C
CAS Common Chemistry
Density
1.77 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.14 g/mol | CAS Common Chemistry |
| 316.135 g/mol | RDKit | |
| 316.01387169599997 g/mol | RDKit | |
| Density | 1.77 g/cm³ | CAS Common Chemistry |
| 1.773 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentaerythritol_tetranitrate | CAS Common Chemistry |
| Boiling Point | 180 °C @ Press: 50 Torr | 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 |
| LogP | -1.1939999999999997 | RDKit |
| Molar Refractivity | 54.218600000000016 | RDKit |
