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Molecule
1-Methoxy-4-(Trans-4-Propylcyclohexyl)Benzene
CAS: 81936-32-5 · C16H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81936-32-5
- Molecular Formula
- C16H24O
- Molecular Mass
- 232.37 g/mol
Identifiers
CAS Registry Number
81936-32-5
SMILES
CCC[C@H]1CC[C@H](c2ccc(OC)cc2)CC1
InChI Key
MDUQZBFHDPNORI-HDJSIYSDNA-N
InChI
InChI=1/C16H24O/c1-3-4-13-5-7-14(8-6-13)15-9-11-16(17-2)12-10-15/h9-14H,3-8H2,1-2H3/t13-,14-
Names and Synonyms
- 1-Methoxy-4-(Trans-4-Propylcyclohexyl)Benzene Synonym
- Benzene, 1-methoxy-4-(trans-4-propylcyclohexyl)- Synonym
- Benzene, 1-methoxy-4-(4-propylcyclohexyl)-, trans- Synonym
- 1-Methoxy-4-(trans-4-propylcyclohexyl)benzene Synonym
- trans-1-(p-Methoxyphenyl)-4-propylcyclohexane Synonym
- PCH 3O1 Synonym
- 3-HB-O1 Synonym
- CP 3O1 Synonym
- (trans)-4-Methoxy-1-(4-propylcyclohexyl)benzene Synonym
- 3CPO1 Synonym
- 3-CyPh-O1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.37 g/mol | CAS Common Chemistry |
| 232.36699999999996 g/mol | RDKit | |
| 232.367 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)C2CCC(CCC)CC2)C | CAS Common Chemistry |
| InChI | InChI=1/C16H24O/c1-3-4-13-5-7-14(8-6-13)15-9-11-16(17-2)12-10-15/h9-14H,3-8H2,1-2H3/t13-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=MDUQZBFHDPNORI-HDJSIYSDNA-N | CAS Common Chemistry |
| Name | 1-Methoxy-4-(trans-4-propylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.769100000000004 | RDKit |
| 4.7691 | RDKit | |
| 4.64 | chempirical lib | |
| Molar Refractivity | 72.60100000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 232.182715388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 232.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24O.
