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Molecule
(Trans,Trans)-4-Methoxy-4′-Propyl-1,1′-Bicyclohexyl
CAS: 97398-80-6 · C16H30O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97398-80-6
- Molecular Formula
- C16H30O
- Molecular Mass
- 238.42 g/mol
Identifiers
CAS Registry Number
97398-80-6
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](OC)CC2)CC1
InChI Key
JMOYCPSDEMHCFG-BIAGXBKMNA-N
InChI
InChI=1/C16H30O/c1-3-4-13-5-7-14(8-6-13)15-9-11-16(17-2)12-10-15/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16-
Names and Synonyms
- (Trans,Trans)-4-Methoxy-4′-Propyl-1,1′-Bicyclohexyl Systematic Name
- CCH-301 Synonym
- CC-3-O1 Synonym
- 1,1′-Bicyclohexyl, 4-methoxy-4′-propyl-, (trans,trans)- Synonym
- (trans,trans)-4-Methoxy-4′-propyl-1,1′-bicyclohexyl Synonym
- trans,trans-4-Methoxy-4′-propylcyclohexylcyclohexane Synonym
- 3O1CCH Synonym
- CCH 3O1 Synonym
- 3-HH-O1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.42 g/mol | CAS Common Chemistry |
| 238.41499999999994 g/mol | RDKit | |
| 238.415 g/mol | RDKit | |
| Canonical SMILES | O(C)C1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H30O/c1-3-4-13-5-7-14(8-6-13)15-9-11-16(17-2)12-10-15/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16- | CAS Common Chemistry |
| InChI Key | InChIKey=JMOYCPSDEMHCFG-BIAGXBKMNA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | (trans,trans)-4-Methoxy-4′-propyl-1,1′-bicyclohexyl | 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 | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.798100000000005 | RDKit |
| 4.7981 | RDKit | |
| Molar Refractivity | 73.11100000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 238.22966558 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 = 238.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H30O.
