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Molecule
Diethyl P-(2,2-Diethoxyethyl)Phosphonate
CAS: 7598-61-0 · C10H23O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7598-61-0
- Molecular Formula
- C10H23O5P
- Molecular Mass
- 254.26 g/mol
Identifiers
CAS Registry Number
7598-61-0
SMILES
CCOC(CP(=O)(OCC)OCC)OCC
InChI Key
LUQYELQXRPNKRY-UHFFFAOYSA-N
InChI
InChI=1S/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3
Names and Synonyms
- Diethyl P-(2,2-Diethoxyethyl)Phosphonate Systematic Name
- Phosphonic acid, P-(2,2-diethoxyethyl)-, diethyl ester Synonym
- Phosphonic acid, (formylmethyl)-, diethyl ester, diethyl acetal Synonym
- Phosphonic acid, (2,2-diethoxyethyl)-, diethyl ester Synonym
- Diethyl P-(2,2-diethoxyethyl)phosphonate Synonym
- Diethylphosphonoacetaldehyde diethyl acetal Synonym
- Diethyl (2,2-diethoxyethyl)phosphonate Synonym
- NSC 407851 Synonym
- NSC 77101 Synonym
- 2-Diethoxyphosphoryl-1,1-diethoxyethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.26 g/mol | CAS Common Chemistry |
| 254.26299999999995 g/mol | RDKit | |
| 254.263 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0515 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 146-149 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LUQYELQXRPNKRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-(2,2-diethoxyethyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.99000000000001 Ų | RDKit |
| 53.99 Ų | RDKit | |
| LogP | 2.651600000000001 | RDKit |
| 2.6516 | RDKit | |
| Molar Refractivity | 62.76550000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 254.128310466 g/mol | RDKit |
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
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 = 254.26 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
