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Crotamiton
CAS: 483-63-6 | C13H17NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
483-63-6
Molecular Formula:
C13H17NO
Molecular Mass:
203.28 g/mol
Names and Synonyms:
Crotamiton
2-Butenamide, N-ethyl-N-(2-methylphenyl)-
o-Crotonotoluidide, N-ethyl-
N-Ethyl-N-(2-methylphenyl)-2-butenamide
Crotamiton
N-Ethyl-o-crotonotoluidide
Eurax
Euraxil
N-Crotonyl-N-ethyl-o-toluidine
Veteusan
Crotalgin
Crotonyl N-ethyl-o-toluidine
Crotamitone
Crotamitex
Identifiers:
SMILES:
CC=CC(=O)N(CC)c1ccccc1C
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
Key Properties
Boiling Point
154 °C
CAS Common Chemistry
Melting Point
<25 °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 | 203.28 g/mol | CAS Common Chemistry |
| 203.28500000000003 g/mol | RDKit | |
| 203.131014164 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 |
| LogP | 2.9240200000000014 | RDKit |
| Molar Refractivity | 64.02000000000004 | RDKit |
