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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
Names and Synonyms:
Dimethyl P-(2-Oxoheptyl)Phosphonate
Phosphonic acid, P-(2-oxoheptyl)-, dimethyl ester
Phosphonic acid, (2-oxoheptyl)-, dimethyl ester
Dimethyl P-(2-oxoheptyl)phosphonate
Dimethyl 2-oxoheptanephosphonate
Dimethyl (2-oxoheptyl)phosphonate
Dimethyl (hexanoylmethyl)phosphonate
(2-Oxoheptyl)phosphonic acid dimethyl ester
Dimethyl β-oxoheptylphosphonate
Dimethyl 2-oxoheptylphosphate
1-Dimethoxyphosphorylheptan-2-one
Identifiers:
SMILES:
CCCCCC(=O)CP(=O)(OC)OC
InChI:
InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
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 | 222.22 g/mol | CAS Common Chemistry |
| 222.22099999999998 g/mol | RDKit | |
| 222.102095718 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 |
| LogP | 2.6217000000000006 | RDKit |
| Molar Refractivity | 55.64050000000004 | RDKit |
