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Molecule
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
Identifiers
CAS Registry Number
4445-07-2
SMILES
CCCCCCCCCCCCCCCCCCc1ccccc1
InChI Key
WSVDSBZMYJJMSB-UHFFFAOYSA-N
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
Names and Synonyms
- Octadecylbenzene Common Name
- Benzene, octadecyl- Synonym
- Octadecane, 1-phenyl- Synonym
- Octadecylbenzene Synonym
- n-Octadecylbenzene Synonym
- NSC 41235 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.60 g/mol | CAS Common Chemistry |
| 330.5999999999999 g/mol | RDKit | |
| 330.6 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8563 g/cm3 @ 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 |
| 8.4906 | RDKit | |
| 8.29 | chempirical lib | |
| Molar Refractivity | 109.69200000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 330.328651344 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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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 = 330.60 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
