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1-Ethyl-1H-Pyrrole
CAS: 617-92-5 | C6H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-92-5
Molecular Formula:
C6H9N
Molecular Mass:
95.15 g/mol
Names and Synonyms:
1-Ethyl-1H-Pyrrole
1H-Pyrrole, 1-ethyl-
Pyrrole, 1-ethyl-
1-Ethyl-1H-pyrrole
N-Ethylpyrrole
1-Ethylpyrrole
NSC 6756
Identifiers:
SMILES:
CCn1cccc1
InChI:
InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
129.5 °C
CAS Common Chemistry
Density
0.90 g/cm³
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 | 95.15 g/mol | CAS Common Chemistry |
| 95.14499999999998 g/mol | RDKit | |
| 95.073499288 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9005 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 129.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CN(C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VPUAYOJTHRDUTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl-1H-pyrrole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 1.508 | RDKit |
| Molar Refractivity | 30.105999999999987 | RDKit |
