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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
Names and Synonyms:
Hexadecylbenzene
Benzene, hexadecyl-
Hexadecane, 1-phenyl-
Hexadecylbenzene
Hexadecane, 1(or 16)-phenyl-
n-Hexadecylbenzene
1-Phenylhexadecane
Hexadecylbenzol
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCc1ccccc1
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
Key Properties
Boiling Point
385 °C
CAS Common Chemistry
Melting Point
27 °C
CAS Common Chemistry
Density
0.86 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 | 302.55 g/mol | CAS Common Chemistry |
| 302.54599999999994 g/mol | RDKit | |
| 302.297351216 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8558 g/cm3 @ Temp: 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 |
| Molar Refractivity | 100.45800000000008 | RDKit |
