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Molecule
2-Vinyl-4,4-Dimethylazlactone
CAS: 29513-26-6 · C7H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29513-26-6
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
29513-26-6
SMILES
C=CC1=NC(C)(C)C(=O)O1
InChI Key
QKPKBBFSFQAMIY-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c1-4-5-8-7(2,3)6(9)10-5/h4H,1H2,2-3H3
Names and Synonyms
- 2-Vinyl-4,4-Dimethylazlactone Synonym
- 5(4H)-Oxazolone, 2-ethenyl-4,4-dimethyl- Synonym
- 2-Oxazolin-5-one, 4,4-dimethyl-2-vinyl- Synonym
- 2-Ethenyl-4,4-dimethyl-5(4H)-oxazolone Synonym
- 2-Vinyl-4,4-dimethyl-5-oxazolone Synonym
- 2-Ethenyl-4,4-dimethyl-1,3-oxazolin-5-one Synonym
- 4,4-Dimethyl-2-vinyl-2-oxazolin-5-one Synonym
- 2-Vinyl-4,4-dimethylazlactone Synonym
- 2-Vinyl-4,4-dimethyl-2-oxazolin-5-one Synonym
- 4,4-Dimethyl-2-vinyl-5(4H)-oxazolone Synonym
- 4,4-Dimethyl-2-vinylazlactone Synonym
- Vinyldimethylazlactone Synonym
- 4,4-Dimethyl-2-vinyl-1,3-oxazolin-5-one Synonym
- 4,4-Dimethyl-2-vinyl-1,3-oxazol-5(4H)-one Synonym
- VAL Synonym
- 4,4-Dimethyl-2-vinyl-4H-oxazol-5-one Synonym
- 2-Ethenyl-4,4-dimethyl-1,3-oxazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.15399999999997 g/mol | RDKit | |
| 139.154 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=NC1(C)C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c1-4-5-8-7(2,3)6(9)10-5/h4H,1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKPKBBFSFQAMIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Vinyl-4,4-dimethylazlactone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 0.9062999999999999 | RDKit |
| 0.9063 | RDKit | |
| 0.83 | chempirical lib | |
| Molar Refractivity | 37.803000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 139.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
