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N-Butyl-2-Pyrrolidone
CAS: 3470-98-2 | C8H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3470-98-2
Molecular Formula:
C8H15NO
Molecular Mass:
141.21 g/mol
Names and Synonyms:
N-Butyl-2-Pyrrolidone
2-Pyrrolidinone, 1-butyl-
1-Butyl-2-pyrrolidinone
N-Butyl-2-pyrrolidone
N-Butylpyrrolidinone
N-Butyl-2-pyrrolidinone
N-Butylpyrrolidone
1-Butyl-2-pyrrolidone
N-Butylbutyrolactam
Genagen NBP
Identifiers:
SMILES:
CCCCN1CCCC1=O
InChI:
InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3
Key Properties
Boiling Point
121 °C @ Press: 16 Torr
CAS Common Chemistry
Density
0.96 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 | 141.21 g/mol | CAS Common Chemistry |
| 141.214 g/mol | RDKit | |
| 141.1153641 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.964 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 121 °C @ Press: 16 Torr | 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 |
| LogP | 1.4089 | RDKit |
| Molar Refractivity | 40.72200000000001 | RDKit |
