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Molecule
1-Ethylpyrrolidine
CAS: 7335-06-0 · C6H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7335-06-0
- Molecular Formula
- C6H13N
- Molecular Mass
- 99.18 g/mol
Identifiers
CAS Registry Number
7335-06-0
SMILES
CCN1CCCC1
InChI Key
ONQBOTKLCMXPOF-UHFFFAOYSA-N
InChI
InChI=1S/C6H13N/c1-2-7-5-3-4-6-7/h2-6H2,1H3
Names and Synonyms
- 1-Ethylpyrrolidine Synonym
- Pyrrolidine, 1-ethyl- Synonym
- 1-Ethylpyrrolidine Synonym
- N-Ethylpyrrolidine Synonym
- N-Ethyltetrahydropyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.18 g/mol | CAS Common Chemistry |
| 99.177 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8156 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 104 °C | CAS Common Chemistry |
| Canonical SMILES | N1(CC)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N/c1-2-7-5-3-4-6-7/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONQBOTKLCMXPOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | 1-Ethylpyrrolidine | 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 | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.1021 | RDKit |
| Molar Refractivity | 31.34799999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 99.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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
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MW = 99.18 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13N.
