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Octadecylbenzene
CAS: 4445-07-2 | C24H42
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4445-07-2
Molecular Formula:
C24H42
Molecular Mass:
330.60 g/mol
Names and Synonyms:
Octadecylbenzene
Benzene, octadecyl-
Octadecane, 1-phenyl-
Octadecylbenzene
n-Octadecylbenzene
NSC 41235
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCc1ccccc1
InChI:
InChI=1S/C24H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22-23H,2-16,18,21H2,1H3
Key Properties
Boiling Point
408 °C
CAS Common Chemistry
Melting Point
29 °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 | 330.60 g/mol | CAS Common Chemistry |
| 330.5999999999999 g/mol | RDKit | |
| 330.328651344 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8563 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 408 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22-23H,2-16,18,21H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSVDSBZMYJJMSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | Octadecylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.490600000000006 | RDKit |
| Molar Refractivity | 109.69200000000009 | RDKit |
