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1-Ethylpyrrolidine
CAS: 7335-06-0 | C6H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7335-06-0
Molecular Formula:
C6H13N
Molecular Weight:
99.177 g/mol
Names and Synonyms:
1-Ethylpyrrolidine
Pyrrolidine, 1-ethyl-
1-Ethylpyrrolidine
N-Ethylpyrrolidine
N-Ethyltetrahydropyrrole
Identifiers:
SMILES:
CCN1CCCC1
InChI:
InChI=1S/C6H13N/c1-2-7-5-3-4-6-7/h2-6H2,1H3
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 | 99.18 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-boiling-point | 104 °C None | Legacy Database |
| cas-canonical-smile | N1(CC)CCCC1 None | Legacy Database |
| cas-density | 0.8156 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13N/c1-2-7-5-3-4-6-7/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ONQBOTKLCMXPOF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 102-104 °C None | Legacy Database |
| cas-name | 1-Ethylpyrrolidine None | Legacy Database |
| LogP | 1.1021 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.10479941599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.34799999999998 | RDKit |
