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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 Mass:
127.23 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
Key Properties
Boiling Point
154.5 °C
CAS Common Chemistry
Density
0.81 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 | 127.23 g/mol | CAS Common Chemistry |
| 127.231 g/mol | RDKit | |
| 127.136099544 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8143 g/cm3 @ Temp: 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 |
| LogP | 1.8823 | RDKit |
| Molar Refractivity | 40.58200000000001 | RDKit |
