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Exo-Tetrahydrodicyclopentadiene
CAS: 2825-82-3 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2825-82-3
Molecular Formula:
C10H16
Molecular Weight:
136.238 g/mol
Names and Synonyms:
Exo-Tetrahydrodicyclopentadiene
JP 10
exo-Octahydro-4,7-methano-1H-indene
exo-Trimethylenenorbornane
exo-5,6-Trimethylenenorbornane
exo-Tetrahydrobicyclopentadiene
exo-Tetrahydrodicyclopentadiene
exo-Tricyclo[5.2.1.02,6]decane
exo-3,4,8,9-Tetrahydrodicyclopentadiene
rel-(3aR,4S,7R,7aS)-Octahydro-4,7-methano-1H-indene
4,7-Methano-1H-indene, octahydro-, (3aα,4β,7β,7aα)-
4,7-Methanoindan, hexahydro-, exo-
4,7-Methano-1H-indene, octahydro-, (3aR,4S,7R,7aS)-rel-
Identifiers:
SMILES:
C1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1
InChI:
InChI=1/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2/t7-,8+,9+,10-
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 | 136.24 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 185 °C None | Legacy Database |
| cas-canonical-smile | C1CC2C3CCC(C3)C2C1 None | Legacy Database |
| cas-density | 0.9314 g/cm3 @ Temp: 25.00 °C None | Legacy Database |
| cas-inchi | InChI=1/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2/t7-,8+,9+,10- None | Legacy Database |
| cas-inchi-key | InChIKey=LPSXSORODABQKT-FIRGSJFUNA-N None | Legacy Database |
| cas-name | exo-Tetrahydrodicyclopentadiene None | Legacy Database |
| LogP | 2.832600000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.238 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.125200512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.66200000000001 | RDKit |
