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Diisopropyl Methylphosphonate
CAS: 1445-75-6 | C7H17O3P
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1445-75-6
Molecular Formula:
C7H17O3P
Molecular Mass:
180.18 g/mol
Names and Synonyms:
Diisopropyl Methylphosphonate
Phosphonic acid, P-methyl-, bis(1-methylethyl) ester
Phosphonic acid, methyl-, diisopropyl ester
Phosphonic acid, methyl-, bis(1-methylethyl) ester
Diisopropyl methylphosphonate
DIMP
Diisopropyl methanephosphonate
DIMP (phosphonate)
O,O-Diisopropyl methylphosphonate
2-[Methyl(propan-2-yloxy)phosphoryl]oxypropane
2-[Isopropoxy(methyl)phosphoryl]oxypropane
Identifiers:
SMILES:
CC(C)OP(C)(=O)OC(C)C
InChI:
InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
Key Properties
Boiling Point
121.05 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.98 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 | 180.18 g/mol | CAS Common Chemistry |
| 180.184 g/mol | RDKit | |
| 180.09153103399998 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.976 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diisopropyl_methylphosphonate | CAS Common Chemistry |
| Boiling Point | 121.05 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OC(C)C)(OC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOAFDHWYKSOANX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Diisopropyl methylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.659300000000001 | RDKit |
| Molar Refractivity | 45.97250000000002 | RDKit |
