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Octylbenzene
CAS: 2189-60-8 | C14H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2189-60-8
Molecular Formula:
C14H22
Molecular Mass:
190.33 g/mol
Names and Synonyms:
Octylbenzene
Benzene, octyl-
Octane, 1-phenyl-
Octylbenzene
n-Octylbenzene
1-Phenyloctane
Octylbenzol
NSC 404115
Identifiers:
SMILES:
CCCCCCCCc1ccccc1
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
Key Properties
Boiling Point
264.5 °C
CAS Common Chemistry
Melting Point
-36 °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 | 190.33 g/mol | CAS Common Chemistry |
| 190.33000000000004 g/mol | RDKit | |
| 190.172150704 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8582 g/cm3 @ Temp: 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 |
| Molar Refractivity | 63.522000000000055 | RDKit |
