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Trimethadione
CAS: 127-48-0 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-48-0
Molecular Formula:
C6H9NO3
Molecular Weight:
143.142 g/mol
Names and Synonyms:
Trimethadione
2,4-Oxazolidinedione, 3,5,5-trimethyl-
3,5,5-Trimethyl-2,4-oxazolidinedione
Epidione
Petidion
Petidon
Pitmal
Tridione
Tridone
Trimedal
Trimetadione
Trimethadione
3,3,5-Trimethyl-2,4-diketooxazolidine
Trimetin
Troxidone
Minoaleviatin
Trimethin
Tridion
Absentol
Ptimal
Edion
Trimethadion
Petilep
Epixal
Trioxanona
NSC 15799
NSC 169503
3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione
Identifiers:
SMILES:
CN1C(=O)OC(C)(C)C1=O
InChI:
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.14 g/mol | Legacy Database |
| cas-boiling-point | 78-80 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(C(=O)N1C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IRYJRGCIQBGHIV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 46 °C None | Legacy Database |
| cas-name | Trimethadione None | Legacy Database |
| LogP | 0.37359999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 46.61 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.32999999999999 | RDKit |
