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Molecule
2-(3-Methoxyphenyl)Cyclohexanone
CAS: 15547-89-4 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15547-89-4
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
15547-89-4
SMILES
COc1cccc(C2CCCCC2=O)c1
InChI Key
KACQSVYTBQDRGP-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c1-15-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14/h4-6,9,12H,2-3,7-8H2,1H3
Names and Synonyms
- 2-(3-Methoxyphenyl)Cyclohexanone Synonym
- Cyclohexanone, 2-(3-methoxyphenyl)- Synonym
- Cyclohexanone, 2-(m-methoxyphenyl)- Synonym
- 2-(3-Methoxyphenyl)cyclohexanone Synonym
- 2-m-Methoxyphenylcyclohexanone Synonym
- 2-(3-Methoxyphenyl)cyclohexan-1-one Synonym
- 2-(3-Methoxy-phenyl)-cyclohexanon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999995 g/mol | RDKit | |
| 204.269 g/mol | RDKit | |
| Canonical SMILES | O=C1CCCCC1C=2C=CC=C(OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c1-15-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14/h4-6,9,12H,2-3,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KACQSVYTBQDRGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Methoxyphenyl)cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.921900000000001 | RDKit |
| 2.9219 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 59.210000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
| Boiling Point | 150-158 °C @ 0.2 Torr | CAS Common Chemistry |
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 |
|---|
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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
