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Molecule
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
Identifiers
CAS Registry Number
123-02-4
SMILES
CCCCCCCCCCCCCc1ccccc1
InChI Key
MCVUKOYZUCWLQQ-UHFFFAOYSA-N
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
Names and Synonyms
- Tridecylbenzene Synonym
- Benzene, tridecyl- Synonym
- Tridecane, 1-phenyl- Synonym
- Tridecylbenzene Synonym
- Detergent Alkylate No. 5 Synonym
- 1-Phenyltridecane Synonym
- 1-Phenyl-n-tridecane Synonym
- n-Tridecylbenzene Synonym
- Tridecylbenzol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.47 g/mol | CAS Common Chemistry |
| 260.465 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8550 g/cm3 @ 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 |
| 6.5401 | RDKit | |
| 6.34 | chempirical lib | |
| Molar Refractivity | 86.60700000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 260.250401024 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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140
120
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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
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MW = 260.47 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
