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Molecule
Dibutyl P-[(Diethylamino)Carbonyl]Phosphonate
CAS: 7439-69-2 · C13H28NO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7439-69-2
- Molecular Formula
- C13H28NO4P
- Molecular Mass
- 293.34 g/mol
Identifiers
CAS Registry Number
7439-69-2
SMILES
CCCCOP(=O)(OCCCC)C(=O)N(CC)CC
InChI Key
VIZPJAFCJKGFQB-UHFFFAOYSA-N
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
Names and Synonyms
- Dibutyl P-[(Diethylamino)Carbonyl]Phosphonate Synonym
- Phosphonic acid, P-[(diethylamino)carbonyl]-, dibutyl ester Synonym
- Phosphonic acid, (diethylcarbamoyl)-, dibutyl ester Synonym
- Phosphonic acid, [(diethylamino)carbonyl]-, dibutyl ester Synonym
- Dibutyl P-[(diethylamino)carbonyl]phosphonate Synonym
- Dibutyl N,N-diethylcarbamoylphosphonate Synonym
- Dibutyl N,N-diethylcarbamylphosphonate Synonym
- NSC 203038 Synonym
- Diethyl (dibutylcarbamoyl)phosphonate Synonym
- 1-Dibutoxyphosphoryl-N,N-diethylformamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.34 g/mol | CAS Common Chemistry |
| 293.344 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 |
| 4.2747 | RDKit | |
| 3.92 | chempirical lib | |
| Molar Refractivity | 77.64350000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 293.175595006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 293.34 g/mol. Edit any field — others recompute live.
