Back to Search
Aceclidine
CAS: 827-61-2 | C9H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
827-61-2
Molecular Formula:
C9H15NO2
Molecular Mass:
169.22 g/mol
Names and Synonyms:
Aceclidine
1-Azabicyclo[2.2.2]octan-3-ol, 3-acetate
3-Quinuclidinol, acetate (ester)
1-Azabicyclo[2.2.2]octan-3-ol, acetate (ester)
3-Quinuclidinol, acetate
Aceclidine
3-Acetoxyquinuclidine
3-Hydroxyquinuclidine acetate
Aceclidin
(±)-3-Acetoxyquinuclidine
3-Quinuclidinyl acetate
dl-3-Quinuclidinol acetate
NSC 657843
1-Azabicyclo[2.2.2]octan-3-yl acetate
Identifiers:
SMILES:
CC(=O)OC1CN2CCC1CC2
InChI:
InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
Key Properties
Boiling Point
73-74 °C @ Press: 0.4 Torr
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 | 169.22 g/mol | CAS Common Chemistry |
| 169.224 g/mol | RDKit | |
| 169.11027872 g/mol | RDKit | |
| Boiling Point | 73-74 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CN2CCC1CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRJPSSPFHGNBMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aceclidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 0.6436999999999999 | RDKit |
| Molar Refractivity | 44.718000000000025 | RDKit |
