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Methyl (Diethylphosphono)Acetate
CAS: 1067-74-9 | C7H15O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1067-74-9
Molecular Formula:
C7H15O5P
Molecular Mass:
210.17 g/mol
Names and Synonyms:
Methyl (Diethylphosphono)Acetate
(Methoxycarbonylmethyl) diethoxyphosphine oxide
Acetic acid, 2-(diethoxyphosphinyl)-, methyl ester
Acetic acid, phosphono-, P,P-diethyl methyl ester
Acetic acid, (diethoxyphosphinyl)-, methyl ester
Acetic acid, phosphono-, diethyl 1-methyl ester
Diethylphosphonoacetic acid methyl ester
Diethyl methoxycarbonylmethanephosphonate
Diethyl carbomethoxymethylphosphonate
Diethyl phosphonate, methoxycarbonylmethyl-
Methyl (diethylphosphono)acetate
O,O-Diethyl phosphonoacetic acid methyl ester
Methoxycarbonylmethanephosphonic acid diethyl ester
Methyl diethoxyphosphonoacetate
Methyl di-O-ethylphosphonoacetate
Diethyl (methoxycarbonylmethyl)phosphonate
[(Methoxycarbonyl)methyl]phosphonic acid diethyl ester
Methyl 2-(diethylphosphonato)acetate
(Diethoxyphosphinyl)acetic acid methyl ester
Methyl (diethoxyphosphinyl)acetate
NSC 147757
Methyl 2-(diethylphosphono)acetate
Methyl 2-(diethoxyphosphono)acetate
Methyl 2-(diethoxyphosphinyl)acetate
Methyl 2-(diethoxyphosphoryl)acetate
Identifiers:
SMILES:
CCOP(=O)(CC(=O)OC)OCC
InChI:
InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3
Key Properties
Boiling Point
99 °C @ Press: 1 Torr
CAS Common Chemistry
Density
1.16 g/cm³
CAS Common Chemistry
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 | 210.17 g/mol | CAS Common Chemistry |
| 210.16599999999997 g/mol | RDKit | |
| 210.06571021 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1611 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 99 °C @ Press: 1 Torr | 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 |
| LogP | 1.4255 | RDKit |
| Molar Refractivity | 47.74150000000003 | RDKit |
