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Molecule
1,2,4-Trivinylcyclohexane
CAS: 2855-27-8 · C12H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2855-27-8
- Molecular Formula
- C12H18
- Molecular Mass
- 162.28 g/mol
Identifiers
CAS Registry Number
2855-27-8
SMILES
C=CC1CCC(C=C)C(C=C)C1
InChI Key
KTRQRAQRHBLCSQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4-6,10-12H,1-3,7-9H2
Names and Synonyms
- 1,2,4-Trivinylcyclohexane Systematic Name
- Cyclohexane, 1,2,4-triethenyl- Synonym
- Cyclohexane, 1,2,4-trivinyl- Synonym
- 1,2,4-Triethenylcyclohexane Synonym
- 1,2,4-Trivinylcyclohexane Synonym
- NSC 78467 Synonym
- 1,2,4-Tris(ethenyl)cyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999995 g/mol | RDKit | |
| 162.276 g/mol | RDKit | |
| Canonical SMILES | C=CC1CCC(C=C)C(C=C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4-6,10-12H,1-3,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KTRQRAQRHBLCSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,4-Trivinylcyclohexane | 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 | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.576900000000003 | RDKit |
| 3.5769 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 54.912000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 162.140850576 g/mol | RDKit |
| Boiling Point | 90 °C @ 11 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
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| 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 = 162.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18.
