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Molecule
Diethyl Ethylphosphonate
CAS: 78-38-6 · C6H15O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-38-6
- Molecular Formula
- C6H15O3P
- Molecular Mass
- 166.16 g/mol
Identifiers
CAS Registry Number
78-38-6
SMILES
CCOP(=O)(CC)OCC
InChI Key
AATNZNJRDOVKDD-UHFFFAOYSA-N
InChI
InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3
Names and Synonyms
- Diethyl Ethylphosphonate Common Name
- Phosphonic acid, P-ethyl-, diethyl ester Synonym
- Phosphonic acid, ethyl-, diethyl ester Synonym
- Diethyl ethylphosphonate Synonym
- Diethyl ethanephosphonate Synonym
- Diethoxyethylphosphine oxide Synonym
- Amgard V 490 Synonym
- Ethyldiethoxyphosphine oxide Synonym
- Antiblaze 75 Synonym
- NSC 2671 Synonym
- Antiblaze V 490 Synonym
- Ethyldiethylphosphonic acid Synonym
- DEEP Synonym
- Albemarle V 490 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.16 g/mol | CAS Common Chemistry |
| 166.15699999999998 g/mol | RDKit | |
| 166.157 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0259 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(OCC)(OCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AATNZNJRDOVKDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl ethylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2724 | RDKit |
| 2.14 | chempirical lib | |
| Molar Refractivity | 41.39950000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.07588097 g/mol | RDKit |
| Boiling Point | 198 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 166.16 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15O3P.
