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Molecule
Phosphoric Acid, Bis(1,1-Dimethylethyl) Ester, Potassium Salt (1:1)
CAS: 33494-80-3 · C8H19KO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33494-80-3
- Molecular Formula
- C8H19KO4P
- Molecular Mass
- 249.31 g/mol
Identifiers
CAS Registry Number
33494-80-3
SMILES
CC(C)(C)OP(=O)(O)OC(C)(C)C.[K]
InChI Key
SZCKQRFZBSIRLK-UHFFFAOYSA-N
InChI
InChI=1S/C8H19O4P.K/c1-7(2,3)11-13(9,10)12-8(4,5)6;/h1-6H3,(H,9,10);
Names and Synonyms
- Phosphoric Acid, Bis(1,1-Dimethylethyl) Ester, Potassium Salt (1:1) Synonym
- Phosphoric acid, bis(1,1-dimethylethyl) ester, potassium salt (1:1) Synonym
- Phosphoric acid, di-tert-butyl ester, potassium salt Synonym
- Phosphoric acid, bis(1,1-dimethylethyl) ester, potassium salt Synonym
- Di-tert-butyl potassium phosphate Synonym
- Potassium di-tert-butyl phosphate Synonym
- Potassium ditert-butyl phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.31 g/mol | CAS Common Chemistry |
| 249.308 g/mol | RDKit | |
| 250.316 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=P(O)(OC(C)(C)C)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19O4P.K/c1-7(2,3)11-13(9,10)12-8(4,5)6;/h1-6H3,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=SZCKQRFZBSIRLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphoric acid, bis(1,1-dimethylethyl) ester, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.3362000000000007 | RDKit |
| 2.3362 | RDKit | |
| Molar Refractivity | 57.255300000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 249.065802398 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
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MW = 249.31 g/mol. Edit any field — others recompute live.
