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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 Weight:
92.07799999999999 g/mol
Names and Synonyms:
Trimethylphosphine Oxide
Synonym
Phosphine oxide, trimethyl-
Synonym
Trimethylphosphine oxide
Synonym
TMPO
Synonym
(Dimethylphosphoryl)methane
Synonym
Identifiers:
SMILES:
CP(C)(C)=O
InChI:
InChI=1S/C3H9OP/c1-5(2,3)4/h1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.07799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.039101538 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2389 | RDKit |
| molecular_mass | 92.08 g/mol | Legacy Database |
| cas-canonical-smile | O=P(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H9OP/c1-5(2,3)4/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LRMLWYXJORUTBG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 140-141 °C None | Legacy Database |
| cas-name | Trimethylphosphine oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.37849999999999 | RDKit |