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Molecule
4-(4′-Hydroxyphenyl)Cyclohexanone
CAS: 105640-07-1 · C12H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105640-07-1
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
105640-07-1
SMILES
O=C1CCC(c2ccc(O)cc2)CC1
InChI Key
SLJYPZJZQIHNGU-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,13H,3-4,7-8H2
Names and Synonyms
- 4-(4′-Hydroxyphenyl)Cyclohexanone Systematic Name
- Cyclohexanone, 4-(4-hydroxyphenyl)- Synonym
- Cyclohexanone, 4-(p-hydroxyphenyl)- Synonym
- 4-(4-Hydroxyphenyl)cyclohexanone Synonym
- 4-(4′-Hydroxyphenyl)cyclohexanone Synonym
- 4-(4-Oxocyclohexyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999996 g/mol | RDKit | |
| 190.242 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(C2=CC=C(O)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,13H,3-4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SLJYPZJZQIHNGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4′-Hydroxyphenyl)cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.618900000000001 | RDKit |
| 2.6189 | RDKit | |
| 2.48 | chempirical lib | |
| Molar Refractivity | 54.322800000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 190.099379688 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 = 190.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
