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Dibutyl P-[(Diethylamino)Carbonyl]Phosphonate
CAS: 7439-69-2 | C13H28NO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7439-69-2
Molecular Formula:
C13H28NO4P
Molecular Mass:
293.34 g/mol
Names and Synonyms:
Dibutyl P-[(Diethylamino)Carbonyl]Phosphonate
Phosphonic acid, P-[(diethylamino)carbonyl]-, dibutyl ester
Phosphonic acid, (diethylcarbamoyl)-, dibutyl ester
Phosphonic acid, [(diethylamino)carbonyl]-, dibutyl ester
Dibutyl P-[(diethylamino)carbonyl]phosphonate
Dibutyl N,N-diethylcarbamoylphosphonate
Dibutyl N,N-diethylcarbamylphosphonate
NSC 203038
Diethyl (dibutylcarbamoyl)phosphonate
1-Dibutoxyphosphoryl-N,N-diethylformamide
Identifiers:
SMILES:
CCCCOP(=O)(OCCCC)C(=O)N(CC)CC
InChI:
InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3
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 | 293.34 g/mol | CAS Common Chemistry |
| 293.344 g/mol | RDKit | |
| 293.175595006 g/mol | RDKit | |
| Canonical SMILES | O=C(N(CC)CC)P(=O)(OCCCC)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIZPJAFCJKGFQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibutyl P-[(diethylamino)carbonyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 4.274700000000004 | RDKit |
| Molar Refractivity | 77.64350000000006 | RDKit |
