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Tetraisopropyl Methylenediphosphonate
CAS: 1660-95-3 | C13H30O6P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1660-95-3
Molecular Formula:
C13H30O6P2
Molecular Mass:
344.33 g/mol
Names and Synonyms:
Tetraisopropyl Methylenediphosphonate
Phosphonic acid, P,P′-methylenebis-, P,P,P′,P′-tetrakis(1-methylethyl) ester
Phosphonic acid, methylenedi-, tetraisopropyl ester
Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester
Methylenediphosphonic acid tetraisopropyl ester
Tetraisopropyl methylenediphosphonate
Tetraisopropyl methylenebisphosphonate
NSC 226577
[(Diisopropoxyphosphinyl)methyl]diisopropoxyphosphine oxide
Tetrakis(O-isopropyl) methylenediphosphonate
2-[Di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]oxypropane
Identifiers:
SMILES:
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C
InChI:
InChI=1S/C13H30O6P2/c1-10(2)16-20(14,17-11(3)4)9-21(15,18-12(5)6)19-13(7)8/h10-13H,9H2,1-8H3
Key Properties
Boiling Point
87-90 °C @ Press: 3 x 10-3 Torr
CAS Common Chemistry
Density
1.05 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 | 344.33 g/mol | CAS Common Chemistry |
| 344.3250000000001 g/mol | RDKit | |
| 344.15176194 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0531 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 87-90 °C @ Press: 3 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OC(C)C)(OC(C)C)CP(=O)(OC(C)C)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H30O6P2/c1-10(2)16-20(14,17-11(3)4)9-21(15,18-12(5)6)19-13(7)8/h10-13H,9H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODTQUKVFOLFLIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetraisopropyl methylenediphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06000000000002 Ų | RDKit |
| LogP | 5.0301000000000045 | RDKit |
| Molar Refractivity | 84.96400000000007 | RDKit |
