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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 Weight:
141.214 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.214 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.1153641 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4089 | RDKit |
| molecular_mass | 141.21 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 121 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=C1N(CCC1)CCCC None | Legacy Database |
| cas-density | 0.964 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BNXZHVUCNYMNOS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Butyl-2-pyrrolidone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.72200000000001 | RDKit |
