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Molecule
Dodecylbenzene
CAS: 123-01-3 · C18H30
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-01-3
- Molecular Formula
- C18H30
- Molecular Mass
- 246.44 g/mol
Identifiers
CAS Registry Number
123-01-3
SMILES
CCCCCCCCCCCCc1ccccc1
InChI Key
KWKXNDCHNDYVRT-UHFFFAOYSA-N
InChI
InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3
Names and Synonyms
- Dodecylbenzene Synonym
- Benzene, dodecyl- Synonym
- Dodecane, 1-phenyl- Synonym
- Dodecylbenzene Synonym
- 1-Phenyldodecane Synonym
- Detergent Alkylate No. 2 Synonym
- n-Dodecylbenzene Synonym
- Nalkylene 500 Synonym
- Alkylate P 1 Synonym
- 1-Phenyl-n-dodecane Synonym
- 1-Dodecylbenzene Synonym
- NSC 102805 Synonym
- NSC 4584 Synonym
- Laurylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.44 g/mol | CAS Common Chemistry |
| 246.438 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8851 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 328 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWKXNDCHNDYVRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3 °C | CAS Common Chemistry |
| Name | Dodecylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.150000000000007 | RDKit |
| 6.15 | RDKit | |
| 5.95 | chempirical lib | |
| Molar Refractivity | 81.99000000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 246.23475095999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 246.44 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H30.
