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5,6,7,8-Tetrahydroisoquinoline
CAS: 36556-06-6 | C9H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36556-06-6
Molecular Formula:
C9H11N
Molecular Weight:
133.194 g/mol
Names and Synonyms:
5,6,7,8-Tetrahydroisoquinoline
5,6,7,8-Tetrahydroisoquinoline
Isoquinoline, 5,6,7,8-tetrahydro-
Identifiers:
SMILES:
c1cc2c(cn1)CCCC2
InChI:
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.194 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.089149352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9604000000000001 | RDKit |
| molecular_mass | 133.19 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 218 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC2=C(C1)CCCC2 None | Legacy Database |
| cas-density | 1.03025 g/cm3 @ Temp: 29.15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HTMGQIXFZMZZKD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 146.5 °C None | Legacy Database |
| cas-name | 5,6,7,8-Tetrahydroisoquinoline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.87900000000002 | RDKit |
