Back to Search
Molecule
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
Identifiers
CAS Registry Number
517-22-6
SMILES
CCc1c(C)c[nH]c1C
InChI Key
ZEBBLOXDLGIMEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3
Names and Synonyms
- 2,4-Dimethyl-3-Ethylpyrrole Systematic Name
- 1H-Pyrrole, 3-ethyl-2,4-dimethyl- Synonym
- Pyrrole, 3-ethyl-2,4-dimethyl- Synonym
- 3-Ethyl-2,4-dimethyl-1H-pyrrole Synonym
- Cryptopyrrole Synonym
- 2,4-Dimethyl-3-ethylpyrrole Synonym
- Kryptopyrrole Synonym
- 3-Ethyl-2,4-dimethylpyrrole Synonym
- Kryptopyrrol Synonym
- NSC 62025 Synonym
- 2,4-Dimethyl-3-ethyl-1H-pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.20 g/mol | CAS Common Chemistry |
| 123.19899999999997 g/mol | RDKit | |
| 123.199 g/mol | RDKit | |
| 124.207 g/mol | chempirical lib | |
| 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 |
| 2.1939 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 39.6447 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 123.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 123.20 g/mol. Edit any field — others recompute live.
