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1-(2,6-Dimethoxyphenyl)Ethanone
CAS: 2040-04-2 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2040-04-2
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
1-(2,6-Dimethoxyphenyl)Ethanone
Ethanone, 1-(2,6-dimethoxyphenyl)-
Acetophenone, 2′,6′-dimethoxy-
Acetophenone, 2,6-dimethoxy-
1-(2,6-Dimethoxyphenyl)ethanone
2′,6′-Dimethoxyacetophenone
1-(2,6-Dimethoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1cccc(OC)c1C(C)=O
InChI:
InChI=1S/C10H12O3/c1-7(11)10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3
Key Properties
Boiling Point
135-136 °C
CAS Common Chemistry
Melting Point
73-74 °C
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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 135-136 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(OC)=CC=CC1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7(11)10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XEUGKOFTNAYMMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | 1-(2,6-Dimethoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.9063999999999999 | RDKit |
| Molar Refractivity | 49.55050000000003 | RDKit |
