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Triethyl Phosphonoacetate
CAS: 867-13-0 | C8H17O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
867-13-0
Molecular Formula:
C8H17O5P
Molecular Mass:
224.19 g/mol
Names and Synonyms:
Triethyl Phosphonoacetate
Acetic acid, 2-(diethoxyphosphinyl)-, ethyl ester
Acetic acid, phosphono-, triethyl ester
Acetic acid, (diethoxyphosphinyl)-, ethyl ester
Phosphonoacetic acid triethyl ester
Diethyl carbethoxymethylphosphonate
Diethyl ethoxycarbonylmethanephosphonate
Ethyl diethoxyphosphoryl acetate
Ethyl (diethoxyphosphinyl)acetate
Ethyl (diethylphosphono)acetate
Triethyl phosphonoacetate
(Ethoxycarbonylmethyl)diethoxyphosphine oxide
Diethyl phosphonoacetic acid ethyl ester
Carbethoxymethyldiethyl phosphonate
Ethyl α-diethylphosphonoacetate
Triethyl phosphonacetate
(Diethoxyphosphinyl)acetic acid ethyl ester
JC 224
2-Phosphonoacetic acid triethyl ester
NSC 13898
NSC 16128
Ethyl 2-(diethoxyphosphinyl)acetate
(Diethoxyphosphoryl)acetic acid ethyl ester
Ethyl 2-(diethylphosphono)acetate
Triethyl 2-phosphonoacetate
Ethyl 2-(diethoxyphosphoryl)acetate
Ethyl 2-(diethoxylphosphoryl)acetate
Diethyl 2-ethoxy-2-oxoethylphosphonate
Identifiers:
SMILES:
CCOC(=O)CP(=O)(OCC)OCC
InChI:
InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3
Key Properties
Boiling Point
140-141 °C @ Press: 9-10 Torr
CAS Common Chemistry
Melting Point
92-93 °C
CAS Common Chemistry
Density
1.09 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 | 224.19 g/mol | CAS Common Chemistry |
| 224.19299999999996 g/mol | RDKit | |
| 224.081360274 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0917 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triethyl_phosphonoacetate | CAS Common Chemistry |
| Boiling Point | 140-141 °C @ Press: 9-10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGUBFICZYGKNTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | Triethyl phosphonoacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| LogP | 1.8155999999999999 | RDKit |
| Molar Refractivity | 52.358500000000035 | RDKit |
