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2-Hydroxy-2-Methylpropanamide
CAS: 13027-88-8 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13027-88-8
Molecular Formula:
C4H9NO2
Molecular Weight:
103.121 g/mol
Names and Synonyms:
2-Hydroxy-2-Methylpropanamide
2-Hydroxyisobutyramide
α-Hydroxyisobutyric acid amide
2-Methyllactamide
2-Hydroxy-2-methylpropionamide
α-Hydroxyisobutyramide
2-Hydroxy-2-methylpropanamide
Lactamide, 2-methyl-
Propanamide, 2-hydroxy-2-methyl-
Identifiers:
SMILES:
CC(C)(O)C(=N)O
InChI:
InChI=1S/C4H9NO2/c1-4(2,7)3(5)6/h7H,1-2H3,(H2,5,6)
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 | 103.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C(O)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c1-4(2,7)3(5)6/h7H,1-2H3,(H2,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=DRYMMXUBDRJPDS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 93-94 °C None | Legacy Database |
| cas-name | 2-Hydroxy-2-methylpropanamide None | Legacy Database |
| LogP | 0.29257000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.121 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 64.31 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.65329999999999 | RDKit |
