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Rel-(3Ar,7As)-Octahydro-1H-Isoindole
CAS: 1470-99-1 | C8H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1470-99-1
Molecular Formula:
C8H15N
Molecular Weight:
125.215 g/mol
Names and Synonyms:
Rel-(3Ar,7As)-Octahydro-1H-Isoindole
cis-Octahydro-1H-isoindole
cis-Octahydro-2H-isoindole
cis-Hexahydroisoindoline
cis-Octahydroisoindole
rel-(3aR,7aS)-Octahydro-1H-isoindole
1H-Isoindole, octahydro-, cis-
Isoindoline, hexahydro-, cis-
1H-Isoindole, octahydro-, (3aR,7aS)-rel-
Identifiers:
SMILES:
C1CC[C@H]2CNC[C@H]2C1
InChI:
InChI=1/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.21 g/mol | Legacy Database |
| cas-boiling-point | 96 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | N1CC2CCCCC2C1 None | Legacy Database |
| cas-inchi | InChI=1/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+ None | Legacy Database |
| cas-inchi-key | InChIKey=ODSNARDHJFFSRH-OCAPTIKFNA-N None | Legacy Database |
| cas-name | rel-(3aR,7aS)-Octahydro-1H-isoindole None | Legacy Database |
| LogP | 1.396 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.215 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.12044947999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.3177 | RDKit |
