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Molecule
1-Ethoxy-4-(Trans-4-Pentylcyclohexyl)Benzene
CAS: 84540-32-9 · C19H30O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84540-32-9
- Molecular Formula
- C19H30O
- Molecular Mass
- 274.45 g/mol
Identifiers
CAS Registry Number
84540-32-9
SMILES
CCCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1
InChI Key
GJHKWLSRHNWTAN-QAQDUYKDNA-N
InChI
InChI=1/C19H30O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20-4-2/h12-17H,3-11H2,1-2H3/t16-,17-
Names and Synonyms
- 1-Ethoxy-4-(Trans-4-Pentylcyclohexyl)Benzene Systematic Name
- 5-HB-O2 Synonym
- (trans)-4-Ethoxy-1-(4-pentylcyclohexyl)benzene Synonym
- Benzene, 1-ethoxy-4-(trans-4-pentylcyclohexyl)- Synonym
- Benzene, 1-ethoxy-4-(4-pentylcyclohexyl)-, trans- Synonym
- 1-Ethoxy-4-(trans-4-pentylcyclohexyl)benzene Synonym
- trans-1-Pentyl-4-(p-ethoxyphenyl)cyclohexane Synonym
- trans-1-(p-Ethoxyphenyl)-4-pentylcyclohexane Synonym
- (trans)-1-(4-Ethoxyphenyl)-4-pentylcyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.45 g/mol | CAS Common Chemistry |
| 274.44800000000004 g/mol | RDKit | |
| 274.448 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)C2CCC(CCCCC)CC2)CC | CAS Common Chemistry |
| InChI | InChI=1/C19H30O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20-4-2/h12-17H,3-11H2,1-2H3/t16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=GJHKWLSRHNWTAN-QAQDUYKDNA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-4-(trans-4-pentylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.939400000000006 | RDKit |
| 5.9394 | RDKit | |
| 5.81 | chempirical lib | |
| Molar Refractivity | 86.45200000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 274.22966558 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 274.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H30O.
