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Molecule
Trimethadione
CAS: 127-48-0 · C6H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-48-0
- Molecular Formula
- C6H9NO3
- Molecular Mass
- 143.14 g/mol
Identifiers
CAS Registry Number
127-48-0
SMILES
CN1C(=O)OC(C)(C)C1=O
InChI Key
IRYJRGCIQBGHIV-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
Names and Synonyms
- Trimethadione Synonym
- 2,4-Oxazolidinedione, 3,5,5-trimethyl- Synonym
- 3,5,5-Trimethyl-2,4-oxazolidinedione Synonym
- Epidione Synonym
- Petidion Synonym
- Petidon Synonym
- Pitmal Synonym
- Tridione Synonym
- Tridone Synonym
- Trimedal Synonym
- Trimetadione Synonym
- Trimethadione Synonym
- 3,3,5-Trimethyl-2,4-diketooxazolidine Synonym
- Trimetin Synonym
- Troxidone Synonym
- Minoaleviatin Synonym
- Trimethin Synonym
- Tridion Synonym
- Absentol Synonym
- Ptimal Synonym
- Edion Synonym
- Trimethadion Synonym
- Petilep Synonym
- Epixal Synonym
- Trioxanona Synonym
- NSC 15799 Synonym
- NSC 169503 Synonym
- 3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.14 g/mol | CAS Common Chemistry |
| 143.142 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C(=O)N1C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRYJRGCIQBGHIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | Trimethadione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 0.37359999999999993 | RDKit |
| 0.3736 | RDKit | |
| Molar Refractivity | 33.32999999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 143.058243148 g/mol | RDKit |
| Boiling Point | 78-80 °C @ 5 Torr | CAS Common Chemistry |
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 = 143.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO3.
