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1-(2,5-Dimethoxyphenyl)-1-Propanone
CAS: 5803-30-5 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5803-30-5
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
1-(2,5-Dimethoxyphenyl)-1-Propanone
1-Propanone, 1-(2,5-dimethoxyphenyl)-
Propiophenone, 2′,5′-dimethoxy-
1-(2,5-Dimethoxyphenyl)-1-propanone
2′,5′-Dimethoxypropiophenone
1-(2,5-Dimethoxyphenyl)propanone
Identifiers:
SMILES:
CCC(=O)c1cc(OC)ccc1OC
InChI:
InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3
Key Properties
Boiling Point
167-169 °C @ Press: 13 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| Boiling Point | 167-169 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(OC)=CC=C1OC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKVCHMQHUMLKPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,5-Dimethoxyphenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2965 | RDKit |
| Molar Refractivity | 54.16750000000004 | RDKit |
