1,4-Butanediol, dinitrate
Basic information
- CAS
3457-91-8- Standard SMILES
O=[N+]([O-])OCCCCO[N+](=O)[O-]- InChIKey
QELUAJBXJAWSRC-UHFFFAOYSA-N- Molecular formula
- C4H8N2O6
- Average molar mass
- 180.12 g/mol
- Monoisotopic mass
- 180.03823598
Names & identifiers
- Preferred name
- 1,4-Butanediol, dinitrate
- IUPAC
- 4-nitrooxybutyl nitrate
- English name
- Butanediol dinitrate, 1,4-
- Molecular weight
- 0
Names & synonyms
1,4-Butanediol, dinitrate1,4-butanediol dinitrate3457-91-8Butanediol dinitrate, 1,4-DTXSID008787465F13IHB378RefChem:416507DTXCID601016785Tetramethylene dinitrate1,4-Butylene glycol dinitrate4-nitrooxybutyl nitrateTetramethylene nitrate
Show more names
Butane-1,4-diyl-dinitrateDinitric acid 1,4-butanediylDinitric acid tetramethylene ester
1,4-dinitrooxybutane1,4-bis-nitrooxy-butaneButane-1,4-diyl dinitrateUNII-5F13IHB378SCHEMBL1220763Q27261944
Database identifiers
- CAS
3457-91-8- PubChem CID
- 76998
- DTXSID
DTXSID00878746- Nikkaji
- J101.901E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrates and Nitrites
SpringerMaterials PropertiesBoiling point
LogP2.17
Physicochemical properties
- Henry's Law Constant
- 1.6 · 1.6×100 mol/(m3Pa) at 25℃, Fischer and Ballschmiter (1998)
- FDA UNII
- 5 F13IHB378 · 5F13IHB378
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee 1,2-Propanediol dinitrate.
Safety & protection
Protective Action Criteria (PAC)
0.17 [ppm]
1.0 [ppm]
13 [ppm]
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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