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Tetradecylbenzene
CAS: 1459-10-5 | C20H34
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1459-10-5
Molecular Formula:
C20H34
Molecular Mass:
274.49 g/mol
Names and Synonyms:
Tetradecylbenzene
Benzene, tetradecyl-
Tetradecane, 1-phenyl-
Tetradecylbenzene
1-Phenyltetradecane
1-Phenyl-n-tetradecane
Tetradecylbenzol
n-Tetradecylbenzene
Identifiers:
SMILES:
CCCCCCCCCCCCCCc1ccccc1
InChI:
InChI=1S/C20H34/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h13,15-16,18-19H,2-12,14,17H2,1H3
Key Properties
Boiling Point
359 °C
CAS Common Chemistry
Melting Point
16.15 °C
CAS Common Chemistry
Density
0.85 g/cm³
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 | 274.49 g/mol | CAS Common Chemistry |
| 274.49199999999996 g/mol | RDKit | |
| 274.266051088 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8549 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 359 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H34/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h13,15-16,18-19H,2-12,14,17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZALLXAUNPOCEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.15 °C | CAS Common Chemistry |
| Name | Tetradecylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.930200000000007 | RDKit |
| Molar Refractivity | 91.22400000000007 | RDKit |
