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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 Weight:
240.38999999999987 g/mol
Names and Synonyms:
Dodecahydrotriphenylene
Dodecahydrotriphenylene
Tritetralin
Triphenylene, 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-
NSC 26930
1,2,3,4,5,6,7,8,9,10,11,12-Dodecahydrotriphenylene
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 240.38999999999987 g/mol | RDKit |
| Exact | Exact Molecular Weight | 240.187800768 g/mol | RDKit |
| Heavy | Heavy Atom Count | 18 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 4.323000000000003 | RDKit |
| molecular_mass | 240.39 g/mol | Legacy Database | |
| cas-boiling-point | 180-210 °C @ Press: 1.5 Torr | Legacy Database | |
| cas-canonical-smile | C=12C(=C3C(=C4C1CCCC4)CCCC3)CCCC2 | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=ODHYDPYRIQKHCI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 232-233 °C | Legacy Database | |
| cas-name | Dodecahydrotriphenylene | Legacy Database | |
| Molar | Molar Refractivity | 76.36800000000005 | RDKit |
