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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.

External Resources

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

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