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2,4-Dimethyl-3-Ethylpyrrole
CAS: 517-22-6 | C8H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
517-22-6
Molecular Formula:
C8H13N
Molecular Mass:
123.20 g/mol
Names and Synonyms:
2,4-Dimethyl-3-Ethylpyrrole
1H-Pyrrole, 3-ethyl-2,4-dimethyl-
Pyrrole, 3-ethyl-2,4-dimethyl-
3-Ethyl-2,4-dimethyl-1H-pyrrole
Cryptopyrrole
2,4-Dimethyl-3-ethylpyrrole
Kryptopyrrole
3-Ethyl-2,4-dimethylpyrrole
Kryptopyrrol
NSC 62025
2,4-Dimethyl-3-ethyl-1H-pyrrole
Identifiers:
SMILES:
CCc1c(C)c[nH]c1C
InChI:
InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3
Key Properties
Boiling Point
199 °C
CAS Common Chemistry
Melting Point
0 °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 | 123.20 g/mol | CAS Common Chemistry |
| 123.19899999999997 g/mol | RDKit | |
| 123.10479941599999 g/mol | RDKit | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | C=1NC(=C(C1C)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEBBLOXDLGIMEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | 2,4-Dimethyl-3-ethylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 2.1939399999999996 | RDKit |
| Molar Refractivity | 39.6447 | RDKit |
