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Molecule
Trimethylphosphine Oxide
CAS: 676-96-0 · C3H9OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 676-96-0
- Molecular Formula
- C3H9OP
- Molecular Mass
- 92.08 g/mol
Identifiers
CAS Registry Number
676-96-0
SMILES
CP(C)(C)=O
InChI Key
LRMLWYXJORUTBG-UHFFFAOYSA-N
InChI
InChI=1S/C3H9OP/c1-5(2,3)4/h1-3H3
Names and Synonyms
- Trimethylphosphine Oxide Synonym
- Phosphine oxide, trimethyl- Synonym
- Trimethylphosphine oxide Synonym
- TMPO Synonym
- (Dimethylphosphoryl)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.08 g/mol | CAS Common Chemistry |
| 92.07799999999999 g/mol | RDKit | |
| 92.078 g/mol | RDKit | |
| Canonical SMILES | O=P(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9OP/c1-5(2,3)4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRMLWYXJORUTBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C | CAS Common Chemistry |
| Name | Trimethylphosphine oxide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2389 | RDKit |
| Molar Refractivity | 25.37849999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 92.039101538 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 = 92.08 g/mol. Edit any field — others recompute live.
