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Endo-Tetrahydrodicyclopentadiene
CAS: 2825-83-4 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2825-83-4
Molecular Formula:
C10H16
Molecular Weight:
136.238 g/mol
Names and Synonyms:
Endo-Tetrahydrodicyclopentadiene
endo-Tricyclo[5.2.1.02,6]decane
endo-Trimethylenenorbornane
endo-Tetrahydrobicyclopentadiene
endo-Tetrahydrodicyclopentadiene
rel-(3aR,4R,7S,7aS)-Octahydro-4,7-methano-1H-indene
4,7-Methano-1H-indene, octahydro-, (3aα,4α,7α,7aα)-
4,7-Methanoindan, hexahydro-, endo-
4,7-Methano-1H-indene, octahydro-, (3aR,4R,7S,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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.24 g/mol | Legacy Database |
cas-boiling-point | 188-190 °C None | Legacy Database |
cas-canonical-smile | C1CC2C3CCC(C3)C2C1 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-YNFQOJQRNA-N None | Legacy Database |
cas-melting-point | 77 °C None | Legacy Database |
cas-name | endo-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 |