3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate

• ChemBase ID: 128857
• Molecular Formular: C5H8N4O12
• Molecular Mass: 316.13662
• Monoisotopic Mass: 316.01387172
• SMILES: C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]
• Canonical 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
• InChIKey: TZRXHJWUDPFEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate
• IUPAC Traditional name: pentaerythritol, tetranitrate
• Synonyms: Pentanitrol - Lactose mixture; Pentaerythritol tetranitrate - Lactose mixture; Pentaerythritol tetranitrate; 四硝基季戊四醇-乳糖混合物; 季戊四醇四硝酸酯-乳糖混合物

Database IDs

• CAS Number: 78-11-5; 72689-48-6
• MDL Number: MFCD00058681
• PubChem SID: 162223160
• PubChem CID: 6518
• ATC CODE: C01DA05
• CHEMBL: 466659
• Chemspider ID: 6271
• Wikipedia Title: Pentaerythritol_tetranitrate

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 0.9612197
• LogD (pH = 7.4): 0.9612197
• Log P: 0.9612197
• Molar Refractivity: 58.5037 cm^3
• Polarizability: 21.607277 Å^3
• Polar Surface Area: 220.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White crystalline solid
• Melting Point: 141.3°C
• Boiling Point: 180°C (decomposes above 150 °C)
• Auto Ignition Point: 190 °C
• Density: 1.77 g/cm^3 at 20 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• Explosive Velocity: 8400 m/s (density 1.7 g/cm3)
• Friction Sensitivity: Medium
• Shock Sensitivity: Medium
• RE Factor: 1.66
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: puriss.
• Linear Formula: C(CH2ONO2)4

DETAILS

Sigma Aldrich - 76653

Other Notes
Sales restrictions may apply