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(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
Names and Synonyms:
(Diethoxyphosphinyl)Acetic Acid
Acetic acid, 2-(diethoxyphosphinyl)-
Acetic acid, phosphono-, P,P-diethyl ester
Acetic acid, (diethoxyphosphinyl)-
2-(Diethoxyphosphinyl)acetic acid
(Diethylphosphono)acetic acid
Diethyl carboxymethylphosphonate
Diethyl carboxymethanephosphonate
(Diethoxyphosphinyl)acetic acid
Diethoxyphosphorylacetic acid
NSC 272281
2-(Diethoxyphosphoryl)acetic acid
Identifiers:
SMILES:
CCOP(=O)(CC(=O)O)OCC
InChI:
InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)
Key Properties
Boiling Point
95 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.23 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 | 196.14 g/mol | CAS Common Chemistry |
| 196.13899999999998 g/mol | RDKit | |
| 196.050060146 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2308 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 95 °C @ Press: 5 Torr | 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 |
| LogP | 1.3371 | RDKit |
| Molar Refractivity | 43.361300000000014 | RDKit |
