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2-(3-Methoxyphenyl)Cyclohexanone
CAS: 15547-89-4 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15547-89-4
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
2-(3-Methoxyphenyl)Cyclohexanone
Cyclohexanone, 2-(3-methoxyphenyl)-
Cyclohexanone, 2-(m-methoxyphenyl)-
2-(3-Methoxyphenyl)cyclohexanone
2-m-Methoxyphenylcyclohexanone
2-(3-Methoxyphenyl)cyclohexan-1-one
2-(3-Methoxy-phenyl)-cyclohexanon
Identifiers:
SMILES:
COc1cccc(C2CCCCC2=O)c1
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
Key Properties
Boiling Point
150-158 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999995 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Boiling Point | 150-158 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 59.210000000000036 | RDKit |
