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Molecule
2-Ethenyl-1,3,5-Trimethylbenzene
CAS: 769-25-5 · C11H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 769-25-5
- Molecular Formula
- C11H14
- Molecular Mass
- 146.23 g/mol
Identifiers
CAS Registry Number
769-25-5
SMILES
C=Cc1c(C)cc(C)cc1C
InChI Key
PDELBHCVXBSVPJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14/c1-5-11-9(3)6-8(2)7-10(11)4/h5-7H,1H2,2-4H3
Names and Synonyms
- 2-Ethenyl-1,3,5-Trimethylbenzene Synonym
- Benzene, 2-ethenyl-1,3,5-trimethyl- Synonym
- Styrene, 2,4,6-trimethyl- Synonym
- 2-Ethenyl-1,3,5-trimethylbenzene Synonym
- 2,4,6-Trimethylstyrene Synonym
- Mesitylethylene Synonym
- Vinylmesitylene Synonym
- 2-Vinylmesitylene Synonym
- NSC 51012 Synonym
- 1,3,5-Trimethyl-2-vinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.23 g/mol | CAS Common Chemistry |
| 146.23299999999998 g/mol | RDKit | |
| 146.233 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.906 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 209 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14/c1-5-11-9(3)6-8(2)7-10(11)4/h5-7H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PDELBHCVXBSVPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -37 °C | CAS Common Chemistry |
| Name | 2-Ethenyl-1,3,5-trimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2548600000000016 | RDKit |
| 3.2549 | RDKit | |
| Molar Refractivity | 50.74400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 146.109550448 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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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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MW = 146.23 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
