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Dodecahydrotriphenylene
CAS: 1610-39-5 | C18H24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1610-39-5
Molecular Formula:
C18H24
Molecular Mass:
240.39 g/mol
Names and Synonyms:
Dodecahydrotriphenylene
Triphenylene, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-
1,2,3,4,5,6,7,8,9,10,11,12-Dodecahydrotriphenylene
Tritetralin
Dodecahydrotriphenylene
NSC 26930
Identifiers:
SMILES:
C1CCc2c(c3c(c4c2CCCC4)CCCC3)C1
InChI:
InChI=1S/C18H24/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H2
Key Properties
Boiling Point
180-210 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
232-233 °C
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 | 240.39 g/mol | CAS Common Chemistry |
| 240.38999999999987 g/mol | RDKit | |
| 240.187800768 g/mol | RDKit | |
| Boiling Point | 180-210 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | C=12C(=C3C(=C4C1CCCC4)CCCC3)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ODHYDPYRIQKHCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-233 °C | CAS Common Chemistry |
| Name | Dodecahydrotriphenylene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.323000000000003 | RDKit |
| Molar Refractivity | 76.36800000000005 | RDKit |
Related Molecules
Other compounds with formula C18H24
