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Tridecylbenzene
CAS: 123-02-4 | C19H32
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-02-4
Molecular Formula:
C19H32
Molecular Mass:
260.47 g/mol
Names and Synonyms:
Tridecylbenzene
Benzene, tridecyl-
Tridecane, 1-phenyl-
Tridecylbenzene
Detergent Alkylate No. 5
1-Phenyltridecane
1-Phenyl-n-tridecane
n-Tridecylbenzene
Tridecylbenzol
Identifiers:
SMILES:
CCCCCCCCCCCCCc1ccccc1
InChI:
InChI=1S/C19H32/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11,13,16H2,1H3
Key Properties
Boiling Point
346 °C
CAS Common Chemistry
Melting Point
10 °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 | 260.47 g/mol | CAS Common Chemistry |
| 260.465 g/mol | RDKit | |
| 260.250401024 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8550 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 346 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H32/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11,13,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCVUKOYZUCWLQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | Tridecylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.540100000000007 | RDKit |
| Molar Refractivity | 86.60700000000007 | RDKit |
