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Molecule
N-Butyl-2-Pyrrolidone
CAS: 3470-98-2 · C8H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3470-98-2
- Molecular Formula
- C8H15NO
- Molecular Mass
- 141.21 g/mol
Identifiers
CAS Registry Number
3470-98-2
SMILES
CCCCN1CCCC1=O
InChI Key
BNXZHVUCNYMNOS-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3
Names and Synonyms
- N-Butyl-2-Pyrrolidone Synonym
- 2-Pyrrolidinone, 1-butyl- Synonym
- 1-Butyl-2-pyrrolidinone Synonym
- N-Butyl-2-pyrrolidone Synonym
- N-Butylpyrrolidinone Synonym
- N-Butyl-2-pyrrolidinone Synonym
- N-Butylpyrrolidone Synonym
- 1-Butyl-2-pyrrolidone Synonym
- N-Butylbutyrolactam Synonym
- Genagen NBP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.21 g/mol | CAS Common Chemistry |
| 141.214 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.964 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1N(CCC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNXZHVUCNYMNOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Butyl-2-pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.4089 | RDKit |
| Molar Refractivity | 40.72200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 141.1153641 g/mol | RDKit |
| Boiling Point | 121 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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0 ppm
| 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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Quick conversion
MW = 141.21 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO.
