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Molecule
1,3,5-Triethylbenzene
CAS: 102-25-0 · C12H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-25-0
- Molecular Formula
- C12H18
- Molecular Mass
- 162.28 g/mol
Identifiers
CAS Registry Number
102-25-0
SMILES
CCc1cc(CC)cc(CC)c1
InChI Key
WJYMPXJVHNDZHD-UHFFFAOYSA-N
InChI
InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3
Names and Synonyms
- 1,3,5-Triethylbenzene Synonym
- Benzene, 1,3,5-triethyl- Synonym
- 1,3,5-Triethylbenzene Synonym
- NSC 406584 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999998 g/mol | RDKit | |
| 162.276 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8621 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Triethylbenzene | CAS Common Chemistry |
| Boiling Point | 215.9 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C(=CC(=CC1CC)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WJYMPXJVHNDZHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -66.5 °C | CAS Common Chemistry |
| Name | 1,3,5-Triethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.373800000000002 | RDKit |
| 3.3738 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 54.57600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 162.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 162.28 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18.
