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N,2,2-Trimethylpropanamide
CAS: 6830-83-7 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6830-83-7
Molecular Formula:
C6H13NO
Molecular Weight:
115.17599999999999 g/mol
Names and Synonyms:
N,2,2-Trimethylpropanamide
2,2,N-Trimethyl-propionamide
NSC 223053
N-Methyl-α,α,α-trimethylacetamide
N-Methylpivaloylamide
N-Methyl-tert-butylacetamide
N-Methylpivalamide
N,2,2-Trimethylpropanamide
Propionamide, N,2,2-trimethyl-
Propanamide, N,2,2-trimethyl-
Identifiers:
SMILES:
CN=C(O)C(C)(C)C
InChI:
InChI=1S/C6H13NO/c1-6(2,3)5(8)7-4/h1-4H3,(H,7,8)
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 |
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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 | 115.17599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6188 | RDKit |
| molecular_mass | 115.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO/c1-6(2,3)5(8)7-4/h1-4H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=QMKKJBRRKIKWFK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N,2,2-Trimethylpropanamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.4428 | RDKit |
