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Molecule
N,2,3-Trimethyl-2-Isopropylbutanamide
CAS: 51115-67-4 · C10H21NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51115-67-4
- Molecular Formula
- C10H21NO
- Molecular Mass
- 171.28 g/mol
Identifiers
CAS Registry Number
51115-67-4
SMILES
CN=C(O)C(C)(C(C)C)C(C)C
InChI Key
RWAXQWRDVUOOGG-UHFFFAOYSA-N
InChI
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)
Names and Synonyms
- N,2,3-Trimethyl-2-Isopropylbutanamide Systematic Name
- Butanamide, N,2,3-trimethyl-2-(1-methylethyl)- Synonym
- N,2,3-Trimethyl-2-(1-methylethyl)butanamide Synonym
- 2-Isopropyl-N,2,3-trimethylbutanamide Synonym
- WS 23 Synonym
- WS 23 (cooling agent) Synonym
- Cooling Sensate WS 23 Synonym
- N,2,3-Trimethyl-2-isopropylbutanamide Synonym
- 2-Isopropyl-N,2,3-trimethylbutyramide Synonym
- N-2,3-Trimethyl-2-isopropylbutane amide Synonym
- N-Methyl-2,3-dimethyl-2-isopropylbutanamide Synonym
- FEMA 3804 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.28 g/mol | CAS Common Chemistry |
| 171.28399999999996 g/mol | RDKit | |
| 171.284 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 |
| 2.891 | RDKit | |
| Molar Refractivity | 53.77080000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 171.162314292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 171.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H21NO.
