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Molecule
Trimethyl Phosphonoacetate
CAS: 5927-18-4 · C5H11O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5927-18-4
- Molecular Formula
- C5H11O5P
- Molecular Mass
- 182.11 g/mol
Identifiers
CAS Registry Number
5927-18-4
SMILES
COC(=O)CP(=O)(OC)OC
InChI Key
SIGOIUCRXKUEIG-UHFFFAOYSA-N
InChI
InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
Names and Synonyms
- Trimethyl Phosphonoacetate Synonym
- Acetic acid, 2-(dimethoxyphosphinyl)-, methyl ester Synonym
- Acetic acid, phosphono-, trimethyl ester Synonym
- Acetic acid, (dimethoxyphosphinyl)-, methyl ester Synonym
- Methyl 2-(dimethylphosphono)acetate Synonym
- [(Methoxycarbonyl)methyl]dimethylphosphonate Synonym
- Methyl dimethylphosphonoacetate Synonym
- Trimethyl phosphonoacetate Synonym
- Phosphonoacetic acid trimethyl ester Synonym
- Dimethyl (carbomethoxymethyl)phosphonate Synonym
- Carbomethoxymethanephosphonic acid dimethyl ester Synonym
- Methyl (dimethoxyphosphinyl)acetate Synonym
- Dimethyl (methoxycarbonylmethyl)phosphonate Synonym
- (Carboxymethyl)phosphonic acid trimethyl ester Synonym
- Dimethyl methoxycarbonylmethanephosphonate Synonym
- (Dimethoxyphosphinyl)acetic acid methyl ester Synonym
- NSC 84262 Synonym
- Methyl 2-(dimethoxyphosphinyl)acetate Synonym
- Methyl 2-(dimethoxyphosphoryl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.11 g/mol | CAS Common Chemistry |
| 182.112 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3166 g/cm3 @ 20 °C | 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 |
| 61.83 Ų | RDKit | |
| LogP | 0.6452999999999998 | RDKit |
| 0.6453 | RDKit | |
| Molar Refractivity | 38.50750000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 182.034410082 g/mol | RDKit |
| Boiling Point | 95 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 182.11 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
