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Tropine
CAS: 120-29-6 | C8H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-29-6
Molecular Formula:
C8H15NO
Molecular Weight:
141.21399999999997 g/mol
Names and Synonyms:
Tropine
α-Tropine
NSC 43870
2,3-Dihydro-3α-hydroxytropidine
2,3-Dihydro-3α-hydroxy-8-methylnortropidine
3α-Tropanol
Tropine
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
Tropanol
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, endo-
1αH,5αH-Tropan-3α-ol
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, (3-endo)-
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+
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 141.21399999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 141.1153641 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 23.47 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.6038999999999999 | RDKit |
molecular_mass | 141.21 g/mol | Legacy Database |
density | 1.00 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Tropine None | Legacy Database |
cas-boiling-point | 233 °C None | Legacy Database |
cas-canonical-smile | OC1CC2N(C)C(CC2)C1 None | Legacy Database |
cas-density | 1.001 g/cm3 @ Temp: 116 °C None | Legacy Database |
cas-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+ None | Legacy Database |
cas-inchi-key | InChIKey=CYHOMWAPJJPNMW-JIGDXULJNA-N None | Legacy Database |
cas-melting-point | 64 °C None | Legacy Database |
cas-name | Tropine None | Legacy Database |
wikipedia-name | Tropine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 39.81380000000001 | RDKit |