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Molecule
Methyl (Diethylphosphono)Acetate
CAS: 1067-74-9 · C7H15O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1067-74-9
- Molecular Formula
- C7H15O5P
- Molecular Mass
- 210.17 g/mol
Identifiers
CAS Registry Number
1067-74-9
SMILES
CCOP(=O)(CC(=O)OC)OCC
InChI Key
CTSAXXHOGZNKJR-UHFFFAOYSA-N
InChI
InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3
Names and Synonyms
- Methyl (Diethylphosphono)Acetate Common Name
- (Methoxycarbonylmethyl) diethoxyphosphine oxide Synonym
- Acetic acid, 2-(diethoxyphosphinyl)-, methyl ester Synonym
- Acetic acid, phosphono-, P,P-diethyl methyl ester Synonym
- Acetic acid, (diethoxyphosphinyl)-, methyl ester Synonym
- Acetic acid, phosphono-, diethyl 1-methyl ester Synonym
- Diethylphosphonoacetic acid methyl ester Synonym
- Diethyl methoxycarbonylmethanephosphonate Synonym
- Diethyl carbomethoxymethylphosphonate Synonym
- Diethyl phosphonate, methoxycarbonylmethyl- Synonym
- Methyl (diethylphosphono)acetate Synonym
- O,O-Diethyl phosphonoacetic acid methyl ester Synonym
- Methoxycarbonylmethanephosphonic acid diethyl ester Synonym
- Methyl diethoxyphosphonoacetate Synonym
- Methyl di-O-ethylphosphonoacetate Synonym
- Diethyl (methoxycarbonylmethyl)phosphonate Synonym
- [(Methoxycarbonyl)methyl]phosphonic acid diethyl ester Synonym
- Methyl 2-(diethylphosphonato)acetate Synonym
- (Diethoxyphosphinyl)acetic acid methyl ester Synonym
- Methyl (diethoxyphosphinyl)acetate Synonym
- NSC 147757 Synonym
- Methyl 2-(diethylphosphono)acetate Synonym
- Methyl 2-(diethoxyphosphono)acetate Synonym
- Methyl 2-(diethoxyphosphinyl)acetate Synonym
- Methyl 2-(diethoxyphosphoryl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.17 g/mol | CAS Common Chemistry |
| 210.16599999999997 g/mol | RDKit | |
| 210.166 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1611 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTSAXXHOGZNKJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl (diethylphosphono)acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 1.4255 | RDKit |
| Molar Refractivity | 47.74150000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 210.06571021 g/mol | RDKit |
| Boiling Point | 99 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.17 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15O5P.
