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Pseudotropine
CAS: 135-97-7 | C8H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-97-7
Molecular Formula:
C8H15NO
Molecular Mass:
141.21 g/mol
Names and Synonyms:
Pseudotropine
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, (3-exo)-
Pseudotropine
1αH,5αH-Tropan-3β-ol
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, exo-
(3-exo)-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
ψ-Tropine
Pseudotropanol
3β-Tropanol
3-Pseudotropanol
NSC 43871
Identifiers:
SMILES:
CN1[C@@H]2CC[C@H]1C[C@H](O)C2
InChI:
InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
Key Properties
Boiling Point
241 °C
CAS Common Chemistry
Melting Point
109 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 141.21 g/mol | CAS Common Chemistry |
| 141.21399999999997 g/mol | RDKit | |
| 141.1153641 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.998 g/cm3 @ Temp: 116 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CC2N(C)C(CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- | CAS Common Chemistry |
| InChI Key | InChIKey=CYHOMWAPJJPNMW-RNLVFQAGNA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | Pseudotropine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| LogP | 0.6038999999999999 | RDKit |
| Molar Refractivity | 39.81380000000001 | RDKit |
