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(3,4-Dimethoxyphenyl)Acetone
CAS: 776-99-8 | C11H14O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
776-99-8
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
(3,4-Dimethoxyphenyl)Acetone
2-Propanone, 1-(3,4-dimethoxyphenyl)-
2-Propanone, (3,4-dimethoxyphenyl)-
1-(3,4-Dimethoxyphenyl)-2-propanone
3,4-Dimethoxybenzyl methyl ketone
(3,4-Dimethoxyphenyl)acetone
NSC 16700
Veratryl acetone
1-(3,4-Dimethoxyphenyl)acetone
Identifiers:
SMILES:
COc1ccc(CC(C)=O)cc1OC
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
Key Properties
Boiling Point
198 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
136-139 °C
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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| Boiling Point | 198 °C @ Press: 20 Torr | 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 | RDKit |
