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Dodecylbenzene
CAS: 123-01-3 | C18H30
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-01-3
Molecular Formula:
C18H30
Molecular Mass:
246.44 g/mol
Names and Synonyms:
Dodecylbenzene
Benzene, dodecyl-
Dodecane, 1-phenyl-
Dodecylbenzene
1-Phenyldodecane
Detergent Alkylate No. 2
n-Dodecylbenzene
Nalkylene 500
Alkylate P 1
1-Phenyl-n-dodecane
1-Dodecylbenzene
NSC 102805
NSC 4584
Laurylbenzene
Identifiers:
SMILES:
CCCCCCCCCCCCc1ccccc1
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
Key Properties
Boiling Point
328 °C
CAS Common Chemistry
Melting Point
3 °C
CAS Common Chemistry
Density
0.89 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 | 246.44 g/mol | CAS Common Chemistry |
| 246.438 g/mol | RDKit | |
| 246.23475095999999 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8851 g/cm3 @ Temp: 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 |
| Molar Refractivity | 81.99000000000007 | RDKit |
