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(±)-3-Quinuclidinol
CAS: 1619-34-7 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1619-34-7
Molecular Formula:
C7H13NO
Molecular Mass:
127.19 g/mol
Names and Synonyms:
(±)-3-Quinuclidinol
1-Azabicyclo[2.2.2]octan-3-ol
3-Quinuclidinol
(±)-1-Azabicyclo[2.2.2]octan-3-ol
3-Hydroxyquinuclidine
(±)-3-Quinuclidinol
dl-3-Quinuclidinol
NSC 93905
1-Azabicyclo[2.2.2]oct-3-yl alcohol
3-Hydroxy-1-azabicyclo[2.2.2]octane
(RS)-3-Quinuclidinol
4-Azabicyclo[2.2.2]octan-2-ol
Identifiers:
SMILES:
OC1CN2CCC1CC2
InChI:
InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2
Key Properties
Melting Point
221 °C
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 | 127.19 g/mol | CAS Common Chemistry |
| 127.187 g/mol | RDKit | |
| 127.099714036 g/mol | RDKit | |
| Canonical SMILES | OC1CN2CCC1CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IVLICPVPXWEGCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | (±)-3-Quinuclidinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 0.07289999999999996 | RDKit |
| Molar Refractivity | 35.17079999999999 | RDKit |
