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Molecule
Hexadecylbenzene
CAS: 1459-09-2 · C22H38
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1459-09-2
- Molecular Formula
- C22H38
- Molecular Mass
- 302.55 g/mol
Identifiers
CAS Registry Number
1459-09-2
SMILES
CCCCCCCCCCCCCCCCc1ccccc1
InChI Key
DEQLTFPCJRGSHW-UHFFFAOYSA-N
InChI
InChI=1S/C22H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3
Names and Synonyms
- Hexadecylbenzene Common Name
- Benzene, hexadecyl- Synonym
- Hexadecane, 1-phenyl- Synonym
- Hexadecylbenzene Synonym
- Hexadecane, 1(or 16)-phenyl- Synonym
- n-Hexadecylbenzene Synonym
- 1-Phenylhexadecane Synonym
- Hexadecylbenzol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.55 g/mol | CAS Common Chemistry |
| 302.54599999999994 g/mol | RDKit | |
| 302.546 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8558 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 385 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DEQLTFPCJRGSHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | Hexadecylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.710400000000008 | RDKit |
| 7.7104 | RDKit | |
| 7.51 | chempirical lib | |
| Molar Refractivity | 100.45800000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 302.297351216 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
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120
100
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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.
External Resources
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MW = 302.55 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
