Propatyl Nitrate
Basic information
- CAS
2921-92-8- Standard SMILES
CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]- InChIKey
YZZCJYJBCUJISI-UHFFFAOYSA-N- Molecular formula
- C6H11N3O9
- Average molar mass
- 269.17 g/mol
- Monoisotopic mass
- 269.04952894
Overview
Propatylnitrate is a nitrate ester.
Names & identifiers
- Preferred name
- Propatyl Nitrate
- IUPAC
- 2,2-bis(nitrooxymethyl)butyl nitrate
- English name
- propylidynetrimethyl trinitrate
- Molecular formula
- C6H11N3O9
- Molecular weight
- 269.17
Names & synonyms
Propatyl nitratePropatylnitrate2921-92-8EtrynitETTNPropatilnitratoWin 9317PropatylnitratumETT-NAJT2YN495RWin-9317DTXSID40183467
Show more names
propylidynetrimethyl trinitrate USP/EP/BP1,1,1-Tris(hydroxymethyl)propane trinitratenitric acid 2,2-bis(nitrooxymethyl)butyl ester2-ethyl-2-(nitrooxymethyl)trimethylene dinitrate
1,1,1-tris(hydroxymethyl)propane nitrateRefChem:176396C01DA07DTXCID501059581-(nitrooxy)-2,2-bis((nitrooxy)methyl)butane220-866-52,2-bis(nitrooxymethyl)butyl nitratePROPYLIDYNETRIMETHYL TRINITRATE
Database identifiers
- CAS
2921-92-8- PubChem CID
- 66261
- DTXSID
DTXSID40183467- ChEMBL
CHEMBL488280- ChEBI
CHEBI:135104- UNII
- AJT2YN495R
- EC Number
- 220-866-5
- Nikkaji
- J7.939A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 257
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 51 · 51-52°
- Boiling point
- 412.31 °C · 412.31°C (rough estimate)
- Density
- 1.49 · 1.49
- vapor pressure
- 0.01 Pa · 0.01Pa at 25℃
- refractive index
- 1.55 · 1.5500 (estimate)
- Water Solubility
- 9.49 g/L · 9.49g/L at 20℃
- LogP
- 2.5 at · 2.5 at 23℃
- FDA UNII
- 2 YN495R · AJT2YN495R
- ATC code
- 1 DA07,C01DA57 · C01DA07,C01DA57
- Signal word
- Danger
- Hazard statements
- 317 · H317-H201-H412
- Precautionary statements
- 210 · P210-P230-P240-P250-P280-P370+P380-P372-P373-P401-P501-P273-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H201 (100%): (Deleted) Explosive; mass explosion hazard [Danger Explosives]
P210, P230, P240, P250, P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P370+P380, P372, P373, P401, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: Propatylnitrate (EC: 220-866-5)
Hazard Classes and CategoriesExpl. 1.1 (100%)
Safety data
- Signal word
- Danger
- Hazard statements
- H317-H201-H412
- REACH Registrations
- Active
- Precautionary statements
- P210-P230-P240-P250-P280-P370+P380-P372-P373-P401-P501-P273-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
Applications
UsesVasodilator (coronary).
Additional notes
DefinitionChEBI: Propatylnitrate is a nitrate ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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