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Molecule
(3,4-Dimethoxyphenyl)Acetone
CAS: 776-99-8 · C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 776-99-8
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
776-99-8
SMILES
COc1ccc(CC(C)=O)cc1OC
InChI Key
UMYZWICEDUEWIM-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3
Names and Synonyms
- (3,4-Dimethoxyphenyl)Acetone Synonym
- 2-Propanone, 1-(3,4-dimethoxyphenyl)- Synonym
- 2-Propanone, (3,4-dimethoxyphenyl)- Synonym
- 1-(3,4-Dimethoxyphenyl)-2-propanone Synonym
- 3,4-Dimethoxybenzyl methyl ketone Synonym
- (3,4-Dimethoxyphenyl)acetone Synonym
- NSC 16700 Synonym
- Veratryl acetone Synonym
- 1-(3,4-Dimethoxyphenyl)acetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMYZWICEDUEWIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-139 °C | CAS Common Chemistry |
| Name | (3,4-Dimethoxyphenyl)acetone | 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 | 1.8353 | RDKit |
| Molar Refractivity | 53.93100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
| Boiling Point | 198 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
