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Pseudopelletierine
CAS: 552-70-5 | C9H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
552-70-5
Molecular Formula:
C9H15NO
Molecular Weight:
153.225 g/mol
Names and Synonyms:
Pseudopelletierine
NSC 116056
Pseudopelletierin
Pseudopunicine
9-Methyl-3-granatanone
Granatan-3-one
ψ-Pelletierine
9-Methyl-3-granataninone
9-Methyl-9-azabicyclo[3.3.1]nonan-3-one
Pseudopelletierine
9-Azabicyclo[3.3.1]nonan-3-one, 9-methyl-
Identifiers:
SMILES:
CN1C2CCCC1CC(=O)C2
InChI:
InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.22 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pseudopelletierine | Legacy Database | |
| cas-boiling-point | 246 °C | Legacy Database | |
| cas-canonical-smile | O=C1CC2N(C)C(C1)CCC2 | Legacy Database | |
| cas-inchi | InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=RHWSKVCZXBAWLZ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 54 °C | Legacy Database | |
| cas-name | Pseudopelletierine | Legacy Database | |
| wikipedia-name | Pseudopelletierine | Legacy Database | |
| LogP | 1.2022000000000002 | RDKit | |
| Molecular | Molecular Weight | 153.225 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.1153641 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| Molar | Molar Refractivity | 43.43100000000002 | RDKit |
