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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
Common Name
PP 83
Synonym
PENT
Synonym
Tena (explosive)
Synonym
Tena
Synonym
Pentafilin
Synonym
Terpate
Synonym
C 2 (explosive)
Synonym
C 2
Synonym
LX 16 (explosive)
Synonym
LX 16
Synonym
LX 08-0
Synonym
LX 02-1
Synonym
PBXN 301
Synonym
LX 13
Synonym
Pentaerithrityl tetranitrate
Synonym
Penta
Synonym
Nitrolong
Synonym
Nitrine
Synonym
Nitrin
Synonym
Nitro-Riletten
Synonym
Pentrinat
Synonym
Pen-Tetra
Synonym
Nitrinal
Synonym
Nitropent
Synonym
Cardiacap
Synonym
Peridex
Synonym
Dilcoran 80
Synonym
Dipentrate
Synonym
Pentral 80
Synonym
Lentrat
Synonym
Pentanitrol
Synonym
Vasolat
Synonym
Nitropenta 7W
Synonym
XTX 8003
Synonym
Tetranitropentaerythritol
Synonym
TEN
Synonym
Extex
Synonym
Nitropenton
Synonym
Vaso 80 Unicelles
Synonym
Vasodiatol
Synonym
Tranite D-Lay
Synonym
Tetrasule
Synonym
Tetranitropentaerythrite
Synonym
Tentrate 20
Synonym
Tanipent
Synonym
Subicard
Synonym
Rythritol
Synonym
Quintrate
Synonym
Prevangor
Synonym
PETN
Synonym
Perityl
Synonym
Peritrate
Synonym
Peridex LA
Synonym
Pergitral
Synonym
Pentryate
Synonym
Pentritol
Synonym
Pentrite
Synonym
Pentrate
Synonym
Pentitrate
Synonym
Penthrite
Synonym
Penthrit
Synonym
Pentetrate Unicelles
Synonym
Pentestan 80
Synonym
Pentanitrine
Synonym
Pentafin
Synonym
Pentaerythrityl tetranitrate
Synonym
Pencard
Synonym
Nitrotalans
Synonym
Nitropentaerythritol
Synonym
Nitropentaerythrite
Synonym
Nitropenta
Synonym
Niperyth
Synonym
Niperyt
Synonym
Neopentanetetrayl nitrate
Synonym
Neo-Corovas
Synonym
Myotrate 10
Synonym
Mycardol
Synonym
Metranil
Synonym
Martrate 45
Synonym
Lowetrate
Synonym
Kaytrate
Synonym
Hasethrol
Synonym
Erinit
Synonym
Duotrate
Synonym
Deltrate 20
Synonym
CHot
Synonym
2,2-Bis(hydroxymethyl)-1,3-propanediol tetranitrate
Synonym
Baritrate
Synonym
Arcotrate
Synonym
Antora
Synonym
Angitet
Synonym
Angicap
Synonym
1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester)
Synonym
Pentaerythritol, tetranitrate
Synonym
1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, 1,3-dinitrate
Synonym
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 |