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Molecule
(±)-3-Quinuclidinol
CAS: 1619-34-7 · C7H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1619-34-7
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
1619-34-7
SMILES
OC1CN2CCC1CC2
InChI Key
IVLICPVPXWEGCA-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2
Names and Synonyms
- (±)-3-Quinuclidinol Synonym
- 1-Azabicyclo[2.2.2]octan-3-ol Synonym
- 3-Quinuclidinol Synonym
- (±)-1-Azabicyclo[2.2.2]octan-3-ol Synonym
- 3-Hydroxyquinuclidine Synonym
- (±)-3-Quinuclidinol Synonym
- dl-3-Quinuclidinol Synonym
- NSC 93905 Synonym
- 1-Azabicyclo[2.2.2]oct-3-yl alcohol Synonym
- 3-Hydroxy-1-azabicyclo[2.2.2]octane Synonym
- (RS)-3-Quinuclidinol Synonym
- 4-Azabicyclo[2.2.2]octan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.187 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 |
| 23.24 Ų | chempirical lib | |
| LogP | 0.07289999999999996 | RDKit |
| 0.0729 | RDKit | |
| Molar Refractivity | 35.17079999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 127.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
