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Molecule
Dimethyl P-(2-Oxoheptyl)Phosphonate
CAS: 36969-89-8 · C9H19O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36969-89-8
- Molecular Formula
- C9H19O4P
- Molecular Mass
- 222.22 g/mol
Identifiers
CAS Registry Number
36969-89-8
SMILES
CCCCCC(=O)CP(=O)(OC)OC
InChI Key
LQZCYXCHWNQBKX-UHFFFAOYSA-N
InChI
InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
Names and Synonyms
- Dimethyl P-(2-Oxoheptyl)Phosphonate Common Name
- Phosphonic acid, P-(2-oxoheptyl)-, dimethyl ester Synonym
- Phosphonic acid, (2-oxoheptyl)-, dimethyl ester Synonym
- Dimethyl P-(2-oxoheptyl)phosphonate Synonym
- Dimethyl 2-oxoheptanephosphonate Synonym
- Dimethyl (2-oxoheptyl)phosphonate Synonym
- Dimethyl (hexanoylmethyl)phosphonate Synonym
- (2-Oxoheptyl)phosphonic acid dimethyl ester Synonym
- Dimethyl β-oxoheptylphosphonate Synonym
- Dimethyl 2-oxoheptylphosphate Synonym
- 1-Dimethoxyphosphorylheptan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.22 g/mol | CAS Common Chemistry |
| 222.22099999999998 g/mol | RDKit | |
| 222.221 g/mol | RDKit | |
| Canonical SMILES | O=C(CCCCC)CP(=O)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LQZCYXCHWNQBKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl P-(2-oxoheptyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.6217000000000006 | RDKit |
| 2.6217 | RDKit | |
| 2.72 | chempirical lib | |
| Molar Refractivity | 55.64050000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 222.102095718 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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 = 222.22 g/mol. Edit any field — others recompute live.
