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Molecule
4-(4-Methylphenyl)Cyclohexanone
CAS: 40503-90-0 · C13H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40503-90-0
- Molecular Formula
- C13H16O
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
40503-90-0
SMILES
Cc1ccc(C2CCC(=O)CC2)cc1
InChI Key
XDHMORMQXOUOHT-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-5,12H,6-9H2,1H3
Names and Synonyms
- 4-(4-Methylphenyl)Cyclohexanone Systematic Name
- Cyclohexanone, 4-(4-methylphenyl)- Synonym
- 4-(4-Methylphenyl)cyclohexanone Synonym
- 4-(p-Tolyl)cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | CAS Common Chemistry |
| 188.26999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(C2=CC=C(C=C2)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-5,12H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDHMORMQXOUOHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Methylphenyl)cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2217200000000012 | RDKit |
| 3.2217 | RDKit | |
| 3.16 | chempirical lib | |
| Molar Refractivity | 57.39500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 188.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 188.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O.
