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Molecule
Bis(Tributylammonium) Pyrophosphate
CAS: 5975-18-8 · C12H31NO7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5975-18-8
- Molecular Formula
- C12H31NO7P2
- Molecular Mass
- 363.33 g/mol
Identifiers
CAS Registry Number
5975-18-8
SMILES
CCCCN(CCCC)CCCC.O=P(O)(O)OP(=O)(O)O
InChI Key
WJFREWBMJPXLBS-UHFFFAOYSA-N
InChI
InChI=1S/C12H27N.H4O7P2/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-8(2,3)7-9(4,5)6/h4-12H2,1-3H3;(H2,1,2,3)(H2,4,5,6)
Names and Synonyms
- Bis(Tributylammonium) Pyrophosphate Synonym
- Diphosphoric acid, compd. with N,N-dibutyl-1-butanamine (1:2) Synonym
- Tributylamine, pyrophosphate (2:1) Synonym
- Tributylamine, pyrophosphate Synonym
- Pyrophosphoric acid, compd. with tributylamine (1:2) Synonym
- 1-Butanamine, N,N-dibutyl-, (diphosphate) (2:1) Synonym
- Bis(tributylammonium) pyrophosphate Synonym
- Bis(tri-n-butylammonium) pyrophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.33 g/mol | CAS Common Chemistry |
| 363.328 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)OP(=O)(O)O.N(CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27N.H4O7P2/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-8(2,3)7-9(4,5)6/h4-12H2,1-3H3;(H2,1,2,3)(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WJFREWBMJPXLBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(tributylammonium) pyrophosphate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 127.53000000000003 Ų | RDKit |
| 127.53 Ų | RDKit | |
| LogP | 2.877100000000003 | RDKit |
| 2.8771 | RDKit | |
| Molar Refractivity | 86.33720000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 363.15757559199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 363.33 g/mol. Edit any field — others recompute live.
