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1,2,4-Trivinylcyclohexane
CAS: 2855-27-8 | C12H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2855-27-8
Molecular Formula:
C12H18
Molecular Mass:
162.28 g/mol
Names and Synonyms:
1,2,4-Trivinylcyclohexane
Cyclohexane, 1,2,4-triethenyl-
Cyclohexane, 1,2,4-trivinyl-
1,2,4-Triethenylcyclohexane
1,2,4-Trivinylcyclohexane
NSC 78467
1,2,4-Tris(ethenyl)cyclohexane
Identifiers:
SMILES:
C=CC1CCC(C=C)C(C=C)C1
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
Key Properties
Boiling Point
90 °C @ Press: 11 Torr
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 | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999995 g/mol | RDKit | |
| 162.140850576 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 11 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 54.912000000000035 | RDKit |
