Back to Search
N,2,3-Trimethyl-2-Isopropylbutanamide
CAS: 51115-67-4 | C10H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51115-67-4
Molecular Formula:
C10H21NO
Molecular Mass:
171.28 g/mol
Names and Synonyms:
N,2,3-Trimethyl-2-Isopropylbutanamide
Butanamide, N,2,3-trimethyl-2-(1-methylethyl)-
N,2,3-Trimethyl-2-(1-methylethyl)butanamide
2-Isopropyl-N,2,3-trimethylbutanamide
WS 23
WS 23 (cooling agent)
Cooling Sensate WS 23
N,2,3-Trimethyl-2-isopropylbutanamide
2-Isopropyl-N,2,3-trimethylbutyramide
N-2,3-Trimethyl-2-isopropylbutane amide
N-Methyl-2,3-dimethyl-2-isopropylbutanamide
FEMA 3804
Identifiers:
SMILES:
CN=C(O)C(C)(C(C)C)C(C)C
InChI:
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)
Key Properties
Boiling Point
84 °C
CAS Common Chemistry
Melting Point
60 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.28 g/mol | CAS Common Chemistry |
| 171.28399999999996 g/mol | RDKit | |
| 171.162314292 g/mol | RDKit | |
| Boiling Point | 84 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)C(C)(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RWAXQWRDVUOOGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | N,2,3-Trimethyl-2-isopropylbutanamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.891000000000002 | RDKit |
| Molar Refractivity | 53.77080000000004 | RDKit |
