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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 Mass:
125.21 g/mol
Names and Synonyms:
Rel-(3Ar,7As)-Octahydro-1H-Isoindole
1H-Isoindole, octahydro-, (3aR,7aS)-rel-
Isoindoline, hexahydro-, cis-
1H-Isoindole, octahydro-, cis-
rel-(3aR,7aS)-Octahydro-1H-isoindole
cis-Octahydroisoindole
cis-Hexahydroisoindoline
cis-Octahydro-2H-isoindole
cis-Octahydro-1H-isoindole
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+
Key Properties
Boiling Point
96 °C @ Press: 30 Torr
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 | 125.21 g/mol | CAS Common Chemistry |
| 125.215 g/mol | RDKit | |
| 125.12044947999999 g/mol | RDKit | |
| Boiling Point | 96 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | N1CC2CCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+ | CAS Common Chemistry |
| InChI Key | InChIKey=ODSNARDHJFFSRH-OCAPTIKFNA-N | CAS Common Chemistry |
| Name | rel-(3aR,7aS)-Octahydro-1H-isoindole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.396 | RDKit |
| Molar Refractivity | 38.3177 | RDKit |
