Back to Search
Molecule
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
Identifiers
CAS Registry Number
104-72-3
SMILES
CCCCCCCCCCc1ccccc1
InChI Key
UZILCZKGXMQEQR-UHFFFAOYSA-N
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
Names and Synonyms
- Decylbenzene Common Name
- Benzene, decyl- Synonym
- Decane, 1-phenyl- Synonym
- Decylbenzene Synonym
- 1-Phenyldecane Synonym
- n-Decylbenzene Synonym
- 1-Phenyl-n-decane Synonym
- NSC 74191 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.38 g/mol | CAS Common Chemistry |
| 218.38400000000001 g/mol | RDKit | |
| 218.384 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8555 g/cm3 @ 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 |
| 5.3698 | RDKit | |
| 5.17 | chempirical lib | |
| Molar Refractivity | 72.75600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 218.203450832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 218.38 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
