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Molecule
(Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Ol
CAS: 82575-70-0 · C17H32O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82575-70-0
- Molecular Formula
- C17H32O
- Molecular Mass
- 252.44 g/mol
Identifiers
CAS Registry Number
82575-70-0
SMILES
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](O)CC2)CC1
InChI Key
LGORKSSOIBSSJH-GARHLSDINA-N
InChI
InChI=1/C17H32O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h14-18H,2-13H2,1H3/t14-,15-,16-,17-
Names and Synonyms
- (Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Ol Synonym
- [1,1′-Bicyclohexyl]-4-ol, 4′-pentyl-, (trans,trans)- Synonym
- (trans,trans)-4′-Pentyl[1,1′-bicyclohexyl]-4-ol Synonym
- trans-4-(trans-Pentylcyclohexyl)cyclohexanol Synonym
- (trans,trans)-4′-Pentyl-1,1′-bicyclohexyl-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.44 g/mol | CAS Common Chemistry |
| 252.44199999999992 g/mol | RDKit | |
| 252.442 g/mol | RDKit | |
| Canonical SMILES | OC1CCC(CC1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H32O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h14-18H,2-13H2,1H3/t14-,15-,16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=LGORKSSOIBSSJH-GARHLSDINA-N | CAS Common Chemistry |
| Name | (trans,trans)-4′-Pentyl[1,1′-bicyclohexyl]-4-ol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.924200000000004 | RDKit |
| 4.9242 | RDKit | |
| Molar Refractivity | 77.55480000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 252.24531564400002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 252.44 g/mol. Edit any field — others recompute live.
