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Molecule
Tropinone
CAS: 532-24-1 · C8H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 532-24-1
- Molecular Formula
- C8H13NO
- Molecular Mass
- 139.20 g/mol
Identifiers
CAS Registry Number
532-24-1
SMILES
CN1C2CCC1CC(=O)C2
InChI Key
QQXLDOJGLXJCSE-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
Names and Synonyms
- Tropinone Synonym
- 8-Azabicyclo[3.2.1]octan-3-one, 8-methyl- Synonym
- 1αH,5αH-Tropan-3-one Synonym
- Tropinone Synonym
- Tropanone Synonym
- 8-Methyl-8-azabicyclo[3.2.1]octan-3-one Synonym
- 3-Tropanone Synonym
- 3-Tropinone Synonym
- Tropanon Synonym
- Tropinon Synonym
- N-Methyl-8-azabicyclo[3.2.1]octan-3-one Synonym
- NSC 118012 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.20 g/mol | CAS Common Chemistry |
| 139.19799999999998 g/mol | RDKit | |
| 139.198 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tropinone | CAS Common Chemistry |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CC2N(C)C(C1)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQXLDOJGLXJCSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | Tropinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.8120999999999999 | RDKit |
| 0.8121 | RDKit | |
| Molar Refractivity | 38.81400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 139.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO.
