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Molecule
Aceclidine
CAS: 827-61-2 · C9H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 827-61-2
- Molecular Formula
- C9H15NO2
- Molecular Mass
- 169.22 g/mol
Identifiers
CAS Registry Number
827-61-2
SMILES
CC(=O)OC1CN2CCC1CC2
InChI Key
WRJPSSPFHGNBMG-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
Names and Synonyms
- Aceclidine Synonym
- 1-Azabicyclo[2.2.2]octan-3-ol, 3-acetate Synonym
- 3-Quinuclidinol, acetate (ester) Synonym
- 1-Azabicyclo[2.2.2]octan-3-ol, acetate (ester) Synonym
- 3-Quinuclidinol, acetate Synonym
- Aceclidine Synonym
- 3-Acetoxyquinuclidine Synonym
- 3-Hydroxyquinuclidine acetate Synonym
- Aceclidin Synonym
- (±)-3-Acetoxyquinuclidine Synonym
- 3-Quinuclidinyl acetate Synonym
- dl-3-Quinuclidinol acetate Synonym
- NSC 657843 Synonym
- 1-Azabicyclo[2.2.2]octan-3-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.22 g/mol | CAS Common Chemistry |
| 169.224 g/mol | RDKit | |
| 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 0.6436999999999999 | RDKit |
| 0.6437 | RDKit | |
| Molar Refractivity | 44.718000000000025 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 169.11027872 g/mol | RDKit |
| Boiling Point | 73-74 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 169.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO2.
