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Molecule
Tetradecylbenzene
CAS: 1459-10-5 · C20H34
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1459-10-5
- Molecular Formula
- C20H34
- Molecular Mass
- 274.49 g/mol
Identifiers
CAS Registry Number
1459-10-5
SMILES
CCCCCCCCCCCCCCc1ccccc1
InChI Key
JZALLXAUNPOCEU-UHFFFAOYSA-N
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
Names and Synonyms
- Tetradecylbenzene Common Name
- Benzene, tetradecyl- Synonym
- Tetradecane, 1-phenyl- Synonym
- Tetradecylbenzene Synonym
- 1-Phenyltetradecane Synonym
- 1-Phenyl-n-tetradecane Synonym
- Tetradecylbenzol Synonym
- n-Tetradecylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.49 g/mol | CAS Common Chemistry |
| 274.49199999999996 g/mol | RDKit | |
| 274.492 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8549 g/cm3 @ 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 |
| 6.9302 | RDKit | |
| 6.73 | chempirical lib | |
| Molar Refractivity | 91.22400000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 274.266051088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 274.49 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
