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Molecule
Triethyl Phosphonoacetate
CAS: 867-13-0 · C8H17O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 867-13-0
- Molecular Formula
- C8H17O5P
- Molecular Mass
- 224.19 g/mol
Identifiers
CAS Registry Number
867-13-0
SMILES
CCOC(=O)CP(=O)(OCC)OCC
InChI Key
GGUBFICZYGKNTD-UHFFFAOYSA-N
InChI
InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3
Names and Synonyms
- Triethyl Phosphonoacetate Common Name
- Acetic acid, 2-(diethoxyphosphinyl)-, ethyl ester Synonym
- Acetic acid, phosphono-, triethyl ester Synonym
- Acetic acid, (diethoxyphosphinyl)-, ethyl ester Synonym
- Phosphonoacetic acid triethyl ester Synonym
- Diethyl carbethoxymethylphosphonate Synonym
- Diethyl ethoxycarbonylmethanephosphonate Synonym
- Ethyl diethoxyphosphoryl acetate Synonym
- Ethyl (diethoxyphosphinyl)acetate Synonym
- Ethyl (diethylphosphono)acetate Synonym
- Triethyl phosphonoacetate Synonym
- (Ethoxycarbonylmethyl)diethoxyphosphine oxide Synonym
- Diethyl phosphonoacetic acid ethyl ester Synonym
- Carbethoxymethyldiethyl phosphonate Synonym
- Ethyl α-diethylphosphonoacetate Synonym
- Triethyl phosphonacetate Synonym
- (Diethoxyphosphinyl)acetic acid ethyl ester Synonym
- JC 224 Synonym
- 2-Phosphonoacetic acid triethyl ester Synonym
- NSC 13898 Synonym
- NSC 16128 Synonym
- Ethyl 2-(diethoxyphosphinyl)acetate Synonym
- (Diethoxyphosphoryl)acetic acid ethyl ester Synonym
- Ethyl 2-(diethylphosphono)acetate Synonym
- Triethyl 2-phosphonoacetate Synonym
- Ethyl 2-(diethoxyphosphoryl)acetate Synonym
- Ethyl 2-(diethoxylphosphoryl)acetate Synonym
- Diethyl 2-ethoxy-2-oxoethylphosphonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.19 g/mol | CAS Common Chemistry |
| 224.19299999999996 g/mol | RDKit | |
| 224.193 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0917 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triethyl_phosphonoacetate | 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 |
| 61.83 Ų | RDKit | |
| LogP | 1.8155999999999999 | RDKit |
| 1.8156 | RDKit | |
| Molar Refractivity | 52.358500000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 224.081360274 g/mol | RDKit |
| Boiling Point | 140-141 °C @ 9-10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 224.19 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17O5P.
