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Molecule
2′,5′-Dimethoxyacetophenone
CAS: 1201-38-3 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1201-38-3
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
1201-38-3
SMILES
COc1ccc(OC)c(C(C)=O)c1
InChI Key
FAXUIYJKGGUCBO-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7(11)9-6-8(12-2)4-5-10(9)13-3/h4-6H,1-3H3
Names and Synonyms
- 2′,5′-Dimethoxyacetophenone Systematic Name
- Ethanone, 1-(2,5-dimethoxyphenyl)- Synonym
- Acetophenone, 2′,5′-dimethoxy- Synonym
- 1-(2,5-Dimethoxyphenyl)ethanone Synonym
- 2′,5′-Dimethoxyacetophenone Synonym
- Methyl 2,5-dimethoxyphenyl ketone Synonym
- NSC 62094 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(OC)=CC=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7(11)9-6-8(12-2)4-5-10(9)13-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FAXUIYJKGGUCBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20-22 °C | CAS Common Chemistry |
| Name | 2′,5′-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 |
| 1.9064 | RDKit | |
| Molar Refractivity | 49.55050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
| Boiling Point | 167 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
