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Molecule
1-Ethoxy-4-(Trans-4-Propylcyclohexyl)Benzene
CAS: 80944-44-1 · C17H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80944-44-1
- Molecular Formula
- C17H26O
- Molecular Mass
- 246.39 g/mol
Identifiers
CAS Registry Number
80944-44-1
SMILES
CCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1
InChI Key
OXBRRUNAAVNTOZ-SHTZXODSNA-N
InChI
InChI=1/C17H26O/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2/h10-15H,3-9H2,1-2H3/t14-,15-
Names and Synonyms
- 1-Ethoxy-4-(Trans-4-Propylcyclohexyl)Benzene Synonym
- Benzene, 1-ethoxy-4-(trans-4-propylcyclohexyl)- Synonym
- Benzene, 1-ethoxy-4-(4-propylcyclohexyl)-, trans- Synonym
- 1-Ethoxy-4-(trans-4-propylcyclohexyl)benzene Synonym
- 4-(trans-4-Propylcyclohexyl)-1-ethoxybenzene Synonym
- trans-1-Ethoxy-4-(4-propylcyclohexyl)benzene Synonym
- 4-(trans-4-Propylcyclohexyl)ethoxybenzene Synonym
- 4-(trans-4-n-Propylcyclohexyl)ethoxybenzene Synonym
- trans-1-(p-Ethoxyphenyl)-4-propylcyclohexane Synonym
- PEC Synonym
- trans-4-Propyl-1-(4-ethoxyphenyl)cyclohexane Synonym
- PCH 3O2 Synonym
- 4-Ethoxy-1-(trans-4-propylcyclohexyl)benzene Synonym
- trans-4-(4-Ethoxyphenyl)-1-propylcyclohexane Synonym
- 3-HB-O2 Synonym
- CP-3-O2 Synonym
- (trans)-4-Ethoxy-1-(4-propylcyclohexyl)benzene Synonym
- (trans)-1-(4-Ethoxyphenyl)-4-propylcyclohexane Synonym
- 3CPO2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.39 g/mol | CAS Common Chemistry |
| 246.39399999999995 g/mol | RDKit | |
| 246.394 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)C2CCC(CCC)CC2)CC | CAS Common Chemistry |
| InChI | InChI=1/C17H26O/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2/h10-15H,3-9H2,1-2H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=OXBRRUNAAVNTOZ-SHTZXODSNA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-4-(trans-4-propylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.159200000000005 | RDKit |
| 5.1592 | RDKit | |
| 5.03 | chempirical lib | |
| Molar Refractivity | 77.21800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 246.198365452 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 |
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200 ppm
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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 = 246.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26O.
