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Molecule
N-Ethyl-P-Menthane-3-Carboxamide
CAS: 39711-79-0 · C13H25NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39711-79-0
- Molecular Formula
- C13H25NO
- Molecular Mass
- 211.35 g/mol
Identifiers
CAS Registry Number
39711-79-0
SMILES
CCN=C(O)C1CC(C)CCC1C(C)C
InChI Key
VUNOFAIHSALQQH-UHFFFAOYSA-N
InChI
InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)
Names and Synonyms
- N-Ethyl-P-Menthane-3-Carboxamide Synonym
- Cyclohexanecarboxamide, N-ethyl-5-methyl-2-(1-methylethyl)- Synonym
- N-Ethyl-5-methyl-2-(1-methylethyl)cyclohexanecarboxamide Synonym
- N-Ethyl-p-menthane-3-carboxamide Synonym
- WS 3 (amide) Synonym
- WS 3 Synonym
- Ethyl menthane carboxamide Synonym
- Cooling Sensate WS 3 Synonym
- FEMA 3455 Synonym
- N-Ethyl-p-menthanecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.35 g/mol | CAS Common Chemistry |
| 211.34899999999996 g/mol | RDKit | |
| 211.349 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC)C1CC(C)CCC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=VUNOFAIHSALQQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | N-Ethyl-p-menthane-3-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.6712000000000025 | RDKit |
| 3.6712 | RDKit | |
| Molar Refractivity | 65.43780000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 211.19361442 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 211.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H25NO.
