Back to Search
Decylbenzene
CAS: 104-72-3 | C16H26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-72-3
Molecular Formula:
C16H26
Molecular Mass:
218.38 g/mol
Names and Synonyms:
Decylbenzene
Benzene, decyl-
Decane, 1-phenyl-
Decylbenzene
1-Phenyldecane
n-Decylbenzene
1-Phenyl-n-decane
NSC 74191
Identifiers:
SMILES:
CCCCCCCCCCc1ccccc1
InChI:
InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3
Key Properties
Boiling Point
298 °C
CAS Common Chemistry
Melting Point
-14.4 °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 | 218.38 g/mol | CAS Common Chemistry |
| 218.38400000000001 g/mol | RDKit | |
| 218.203450832 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8555 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 298 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UZILCZKGXMQEQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14.4 °C | CAS Common Chemistry |
| Name | Decylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.369800000000005 | RDKit |
| Molar Refractivity | 72.75600000000006 | RDKit |
