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Molecule
Crotamiton
CAS: 483-63-6 · C13H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 483-63-6
- Molecular Formula
- C13H17NO
- Molecular Mass
- 203.28 g/mol
Identifiers
CAS Registry Number
483-63-6
SMILES
CC=CC(=O)N(CC)c1ccccc1C
InChI Key
DNTGGZPQPQTDQF-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
Names and Synonyms
- Crotamiton Synonym
- 2-Butenamide, N-ethyl-N-(2-methylphenyl)- Synonym
- o-Crotonotoluidide, N-ethyl- Synonym
- N-Ethyl-N-(2-methylphenyl)-2-butenamide Synonym
- Crotamiton Synonym
- N-Ethyl-o-crotonotoluidide Synonym
- Eurax Synonym
- Euraxil Synonym
- N-Crotonyl-N-ethyl-o-toluidine Synonym
- Veteusan Synonym
- Crotalgin Synonym
- Crotonyl N-ethyl-o-toluidine Synonym
- Crotamitone Synonym
- Crotamitex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.28 g/mol | CAS Common Chemistry |
| 203.28500000000003 g/mol | RDKit | |
| 203.285 g/mol | RDKit | |
| Boiling Point | 154 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC)N(C=1C=CC=CC1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNTGGZPQPQTDQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Crotamiton | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.9240200000000014 | RDKit |
| 2.924 | RDKit | |
| 2.69 | chempirical lib | |
| Molar Refractivity | 64.02000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 203.131014164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 203.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO.
