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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 Weight:
316.135 g/mol
Names and Synonyms:
Pentaerythritol Tetranitrate
PP 83
PENT
Tena (explosive)
Tena
Pentafilin
Terpate
C 2 (explosive)
C 2
LX 16 (explosive)
LX 16
LX 08-0
LX 02-1
PBXN 301
LX 13
Pentaerithrityl tetranitrate
Penta
Nitrolong
Nitrine
Nitrin
Nitro-Riletten
Pentrinat
Pen-Tetra
Nitrinal
Nitropent
Cardiacap
Peridex
Dilcoran 80
Dipentrate
Pentral 80
Lentrat
Pentanitrol
Vasolat
Nitropenta 7W
XTX 8003
Tetranitropentaerythritol
TEN
Extex
Nitropenton
Vaso 80 Unicelles
Vasodiatol
Tranite D-Lay
Tetrasule
Tetranitropentaerythrite
Tentrate 20
Tanipent
Subicard
Rythritol
Quintrate
Prevangor
PETN
Perityl
Peritrate
Peridex LA
Pergitral
Pentryate
Pentritol
Pentrite
Pentrate
Pentitrate
Penthrite
Penthrit
Pentetrate Unicelles
Pentestan 80
Pentanitrine
Pentafin
Pentaerythrityl tetranitrate
Pencard
Nitrotalans
Nitropentaerythritol
Nitropentaerythrite
Nitropenta
Niperyth
Niperyt
Neopentanetetrayl nitrate
Neo-Corovas
Myotrate 10
Mycardol
Metranil
Martrate 45
Lowetrate
Kaytrate
Hasethrol
Erinit
Duotrate
Deltrate 20
CHot
2,2-Bis(hydroxymethyl)-1,3-propanediol tetranitrate
Baritrate
Arcotrate
Antora
Angitet
Angicap
1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester)
Pentaerythritol, tetranitrate
1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, 1,3-dinitrate
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 316.14 g/mol | Legacy Database |
| density | 1.77 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pentaerythritol_tetranitrate None | Legacy Database |
| cas-boiling-point | 180 °C @ Press: 50 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O None | Legacy Database |
| cas-density | 1.773 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=TZRXHJWUDPFEEY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 140 °C None | Legacy Database |
| cas-name | Pentaerythritol, tetranitrate None | Legacy Database |
| wikipedia-name | Pentaerythritol tetranitrate None | Legacy Database |
| LogP | -1.1939999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 316.135 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 316.01387169599997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 12 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 12 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 209.48 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 54.218600000000016 | RDKit |
