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2′,4′-Dimethoxyacetophenone
CAS: 829-20-9 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
829-20-9
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
2′,4′-Dimethoxyacetophenone
Ethanone, 1-(2,4-dimethoxyphenyl)-
Acetophenone, 2′,4′-dimethoxy-
Acetophenone, 2,4-dimethoxy-
1-(2,4-Dimethoxyphenyl)ethanone
2′,4′-Dimethoxyacetophenone
NSC 46645
4-Acetyl-1,3-dimethoxybenzene
1-(2,4-Dimethoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(C)=O)c(OC)c1
InChI:
InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3
Key Properties
Boiling Point
288 °C
CAS Common Chemistry
Melting Point
40 °C @ Solvent: Methanol
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 | 288 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VQTDPCRSXHFMOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2′,4′-Dimethoxyacetophenone | 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 | 49.55050000000002 | RDKit |
