Back to Search
Trimethyl Phosphonoacetate
CAS: 5927-18-4 | C5H11O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5927-18-4
Molecular Formula:
C5H11O5P
Molecular Mass:
182.11 g/mol
Names and Synonyms:
Trimethyl Phosphonoacetate
Acetic acid, 2-(dimethoxyphosphinyl)-, methyl ester
Acetic acid, phosphono-, trimethyl ester
Acetic acid, (dimethoxyphosphinyl)-, methyl ester
Methyl 2-(dimethylphosphono)acetate
[(Methoxycarbonyl)methyl]dimethylphosphonate
Methyl dimethylphosphonoacetate
Trimethyl phosphonoacetate
Phosphonoacetic acid trimethyl ester
Dimethyl (carbomethoxymethyl)phosphonate
Carbomethoxymethanephosphonic acid dimethyl ester
Methyl (dimethoxyphosphinyl)acetate
Dimethyl (methoxycarbonylmethyl)phosphonate
(Carboxymethyl)phosphonic acid trimethyl ester
Dimethyl methoxycarbonylmethanephosphonate
(Dimethoxyphosphinyl)acetic acid methyl ester
NSC 84262
Methyl 2-(dimethoxyphosphinyl)acetate
Methyl 2-(dimethoxyphosphoryl)acetate
Identifiers:
SMILES:
COC(=O)CP(=O)(OC)OC
InChI:
InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
Key Properties
Boiling Point
95 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
242 °C
CAS Common Chemistry
Density
1.32 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 | 182.11 g/mol | CAS Common Chemistry |
| 182.112 g/mol | RDKit | |
| 182.034410082 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3166 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 95 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CP(=O)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SIGOIUCRXKUEIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C | CAS Common Chemistry |
| Name | Trimethyl phosphonoacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| LogP | 0.6452999999999998 | RDKit |
| Molar Refractivity | 38.50750000000001 | RDKit |
