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Bis(Tributylammonium) Pyrophosphate
CAS: 5975-18-8 | C12H31NO7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5975-18-8
Molecular Formula:
C12H31NO7P2
Molecular Mass:
363.33 g/mol
Names and Synonyms:
Bis(Tributylammonium) Pyrophosphate
Diphosphoric acid, compd. with N,N-dibutyl-1-butanamine (1:2)
Tributylamine, pyrophosphate (2:1)
Tributylamine, pyrophosphate
Pyrophosphoric acid, compd. with tributylamine (1:2)
1-Butanamine, N,N-dibutyl-, (diphosphate) (2:1)
Bis(tributylammonium) pyrophosphate
Bis(tri-n-butylammonium) pyrophosphate
Identifiers:
SMILES:
CCCCN(CCCC)CCCC.O=P(O)(O)OP(=O)(O)O
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)
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.33 g/mol | CAS Common Chemistry |
| 363.328 g/mol | RDKit | |
| 363.15757559199994 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 |
| LogP | 2.877100000000003 | RDKit |
| Molar Refractivity | 86.33720000000004 | RDKit |
