Back to Search
Molecule
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
Identifiers
CAS Registry Number
1660-95-3
SMILES
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C
InChI Key
ODTQUKVFOLFLIQ-UHFFFAOYSA-N
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
Names and Synonyms
- Tetraisopropyl Methylenediphosphonate Common Name
- Phosphonic acid, P,P′-methylenebis-, P,P,P′,P′-tetrakis(1-methylethyl) ester Synonym
- Phosphonic acid, methylenedi-, tetraisopropyl ester Synonym
- Phosphonic acid, methylenebis-, tetrakis(1-methylethyl) ester Synonym
- Methylenediphosphonic acid tetraisopropyl ester Synonym
- Tetraisopropyl methylenediphosphonate Synonym
- Tetraisopropyl methylenebisphosphonate Synonym
- NSC 226577 Synonym
- [(Diisopropoxyphosphinyl)methyl]diisopropoxyphosphine oxide Synonym
- Tetrakis(O-isopropyl) methylenediphosphonate Synonym
- 2-[Di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]oxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.33 g/mol | CAS Common Chemistry |
| 344.3250000000001 g/mol | RDKit | |
| 344.325 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0531 g/cm3 @ 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 |
| 71.06 Ų | RDKit | |
| LogP | 5.0301000000000045 | RDKit |
| 5.0301 | RDKit | |
| Molar Refractivity | 84.96400000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 344.15176194 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 344.33 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
