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Molecule
4-(Trans-4-Butylcyclohexyl)Phenol
CAS: 88581-00-4 · C16H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88581-00-4
- Molecular Formula
- C16H24O
- Molecular Mass
- 232.37 g/mol
Identifiers
CAS Registry Number
88581-00-4
SMILES
CCCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChI Key
SJXVTMAQPHVBEG-HDJSIYSDNA-N
InChI
InChI=1/C16H24O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h9-14,17H,2-8H2,1H3/t13-,14-
Names and Synonyms
- 4-(Trans-4-Butylcyclohexyl)Phenol Systematic Name
- 4-(trans-4-Butylcyclohexyl)phenol Synonym
- Phenol, 4-(trans-4-butylcyclohexyl)- Synonym
- Phenol, 4-(4-butylcyclohexyl)-, trans- Synonym
- p-(trans-4-Butylcyclohexyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.37 g/mol | CAS Common Chemistry |
| 232.367 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C2CCC(CCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H24O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h9-14,17H,2-8H2,1H3/t13-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=SJXVTMAQPHVBEG-HDJSIYSDNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Butylcyclohexyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.856200000000005 | RDKit |
| 4.8562 | RDKit | |
| 4.64 | chempirical lib | |
| Molar Refractivity | 72.33080000000005 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.
