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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 Weight:
127.231 g/mol
Names and Synonyms:
1-Butylpyrrolidine
Pyrrolidine, 1-butyl-
1-Butylpyrrolidine
N-Butylpyrrolidine
N-Butyltetrahydropyrrole
Identifiers:
SMILES:
CCCCN1CCCC1
InChI:
InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.23 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| cas-boiling-point | 154.5 °C None | Legacy Database |
| cas-canonical-smile | N1(CCCC)CCCC1 None | Legacy Database |
| cas-density | 0.8143 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JSHASCFKOSDFHY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Butylpyrrolidine None | Legacy Database |
| LogP | 1.8823 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.231 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.136099544 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 3.24 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.58200000000001 | RDKit |
