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Quinuclidine
CAS: 100-76-5 | C7H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-76-5
Molecular Formula:
C7H13N
Molecular Weight:
111.18799999999999 g/mol
Names and Synonyms:
Quinuclidine
1,4-Ethanopiperidine
Quinuclidine
NSC 168431
1,4-Ethylenepiperidine
ABCO
1-Azabicyclo[2.2.2]octane
Identifiers:
SMILES:
C1CN2CCC1CC2
InChI:
InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
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 | 111.18799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.10479941599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1021 | RDKit |
| molecular_mass | 111.19 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Quinuclidine None | Legacy Database |
| cas-boiling-point | 100-105 °C @ Press: 4 Torr None | Legacy Database |
| cas-canonical-smile | N12CCC(CC1)CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SBYHFKPVCBCYGV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 158 °C None | Legacy Database |
| cas-name | Quinuclidine None | Legacy Database |
| wikipedia-name | Quinuclidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.780999999999985 | RDKit |
