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Molecule
1-Butylpyrrolidine
CAS: 767-10-2 · C8H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 767-10-2
- Molecular Formula
- C8H17N
- Molecular Mass
- 127.23 g/mol
Identifiers
CAS Registry Number
767-10-2
SMILES
CCCCN1CCCC1
InChI Key
JSHASCFKOSDFHY-UHFFFAOYSA-N
InChI
InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3
Names and Synonyms
- 1-Butylpyrrolidine Synonym
- Pyrrolidine, 1-butyl- Synonym
- 1-Butylpyrrolidine Synonym
- N-Butylpyrrolidine Synonym
- N-Butyltetrahydropyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.23 g/mol | CAS Common Chemistry |
| 127.231 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8143 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 154.5 °C | CAS Common Chemistry |
| Canonical SMILES | N1(CCCC)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSHASCFKOSDFHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butylpyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.8823 | RDKit |
| Molar Refractivity | 40.58200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 127.23 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17N.
