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Molecule
(Diethoxyphosphinyl)Acetic Acid
CAS: 3095-95-2 · C6H13O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3095-95-2
- Molecular Formula
- C6H13O5P
- Molecular Mass
- 196.14 g/mol
Identifiers
CAS Registry Number
3095-95-2
SMILES
CCOP(=O)(CC(=O)O)OCC
InChI Key
DVQMPWOLBFKUMM-UHFFFAOYSA-N
InChI
InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)
Names and Synonyms
- (Diethoxyphosphinyl)Acetic Acid Synonym
- Acetic acid, 2-(diethoxyphosphinyl)- Synonym
- Acetic acid, phosphono-, P,P-diethyl ester Synonym
- Acetic acid, (diethoxyphosphinyl)- Synonym
- 2-(Diethoxyphosphinyl)acetic acid Synonym
- (Diethylphosphono)acetic acid Synonym
- Diethyl carboxymethylphosphonate Synonym
- Diethyl carboxymethanephosphonate Synonym
- (Diethoxyphosphinyl)acetic acid Synonym
- Diethoxyphosphorylacetic acid Synonym
- NSC 272281 Synonym
- 2-(Diethoxyphosphoryl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.14 g/mol | CAS Common Chemistry |
| 196.13899999999998 g/mol | RDKit | |
| 196.139 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2308 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DVQMPWOLBFKUMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Diethoxyphosphinyl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| 72.83 Ų | RDKit | |
| LogP | 1.3371 | RDKit |
| 1.26 | chempirical lib | |
| Molar Refractivity | 43.361300000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 196.050060146 g/mol | RDKit |
| Boiling Point | 95 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 196.14 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13O5P.
