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Molecule
Octylbenzene
CAS: 2189-60-8 · C14H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2189-60-8
- Molecular Formula
- C14H22
- Molecular Mass
- 190.33 g/mol
Identifiers
CAS Registry Number
2189-60-8
SMILES
CCCCCCCCc1ccccc1
InChI Key
CDKDZKXSXLNROY-UHFFFAOYSA-N
InChI
InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3
Names and Synonyms
- Octylbenzene Synonym
- Benzene, octyl- Synonym
- Octane, 1-phenyl- Synonym
- Octylbenzene Synonym
- n-Octylbenzene Synonym
- 1-Phenyloctane Synonym
- Octylbenzol Synonym
- NSC 404115 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.33 g/mol | CAS Common Chemistry |
| 190.33000000000004 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8582 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 264.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDKDZKXSXLNROY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -36 °C | CAS Common Chemistry |
| Name | Octylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.589600000000004 | RDKit |
| 4.5896 | RDKit | |
| 4.39 | chempirical lib | |
| Molar Refractivity | 63.522000000000055 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 190.172150704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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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Quick conversion
MW = 190.33 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22.
