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Tert-Butylacrylamide
CAS: 107-58-4 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-58-4
Molecular Formula:
C7H13NO
Molecular Weight:
127.18699999999998 g/mol
Names and Synonyms:
Tert-Butylacrylamide
N-t-Butylacrylamide
N-tert-Butyl-2-propenamide
NSC 5287
tert-Butylacrylamide
N-tert-Butylacrylamide
N-(1,1-Dimethylethyl)-2-propenamide
Acrylamide, N-tert-butyl-
2-Propenamide, N-(1,1-dimethylethyl)-
Identifiers:
SMILES:
C=CC(O)=NC(C)(C)C
InChI:
InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)
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 | 127.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9274 | RDKit |
| molecular_mass | 127.19 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(C=C)NC(C)(C)C None | Legacy Database |
| cas-density | 0.977 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=XFHJDMUEHUHAJW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 126 °C @ Solvent: Hexane None | Legacy Database |
| cas-name | tert-Butylacrylamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.01380000000001 | RDKit |
