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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 Weight:
123.19899999999997 g/mol
Names and Synonyms:
2,4-Dimethyl-3-Ethylpyrrole
2,4-Dimethyl-3-ethyl-1H-pyrrole
NSC 62025
Kryptopyrrol
3-Ethyl-2,4-dimethylpyrrole
Kryptopyrrole
2,4-Dimethyl-3-ethylpyrrole
Cryptopyrrole
3-Ethyl-2,4-dimethyl-1H-pyrrole
Pyrrole, 3-ethyl-2,4-dimethyl-
1H-Pyrrole, 3-ethyl-2,4-dimethyl-
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.20 g/mol | Legacy Database |
| cas-boiling-point | 199 °C None | Legacy Database |
| cas-canonical-smile | C=1NC(=C(C1C)CC)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZEBBLOXDLGIMEG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 0 °C None | Legacy Database |
| cas-name | 2,4-Dimethyl-3-ethylpyrrole None | Legacy Database |
| LogP | 2.1939399999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.19899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.10479941599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 15.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.6447 | RDKit |
