Back to Search
Molecule
3,4-Dimethoxyacetophenone
CAS: 1131-62-0 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1131-62-0
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
1131-62-0
SMILES
COc1ccc(C(C)=O)cc1OC
InChI Key
IQZLUWLMQNGTIW-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
Names and Synonyms
- 3,4-Dimethoxyacetophenone Systematic Name
- Ethanone, 1-(3,4-dimethoxyphenyl)- Synonym
- Acetophenone, 3′,4′-dimethoxy- Synonym
- 1-(3,4-Dimethoxyphenyl)ethanone Synonym
- Acetoveratrone Synonym
- 3′,4′-Dimethoxyacetophenone Synonym
- 3,4-Dimethoxyacetophenone Synonym
- 3,4-Dimethoxyphenyl methyl ketone Synonym
- Methyl 3,4-dimethoxyphenyl ketone Synonym
- 4-Acetylveratrole Synonym
- NSC 16944 Synonym
- NSC 18708 Synonym
- 1-(4,5-Dimethoxyphenyl)ethanone Synonym
- 4-Acetyl-1,2-dimethoxybenzene Synonym
- 1-(3,4-Dimethoxyphenyl)ethan-1-one 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 | |
| Boiling Point | 287 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQZLUWLMQNGTIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 3,4-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 |
| 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 |
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.
External Resources
Convert
Quick conversion
MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
