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Molecule
3′,4′,5′-Trimethoxyacetophenone
CAS: 1136-86-3 · C11H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1136-86-3
- Molecular Formula
- C11H14O4
- Molecular Mass
- 210.23 g/mol
Identifiers
CAS Registry Number
1136-86-3
SMILES
COc1cc(C(C)=O)cc(OC)c1OC
InChI Key
VUGQIIQFXCXZJU-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
Names and Synonyms
- 3′,4′,5′-Trimethoxyacetophenone Systematic Name
- Ethanone, 1-(3,4,5-trimethoxyphenyl)- Synonym
- Acetophenone, 3′,4′,5′-trimethoxy- Synonym
- 1-(3,4,5-Trimethoxyphenyl)ethanone Synonym
- 3′,4′,5′-Trimethoxyacetophenone Synonym
- 3,4,5-Trimethoxyphenyl methyl ketone Synonym
- 1-(3,4,5-Trimethoxyphenyl)-1-ethanone Synonym
- Methyl 3,4,5-trimethoxyphenyl ketone Synonym
- NSC 30099 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.22899999999996 g/mol | RDKit | |
| 210.229 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(OC)=C(OC)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUGQIIQFXCXZJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 3′,4′,5′-Trimethoxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.9149999999999998 | RDKit |
| 1.915 | RDKit | |
| 1.76 | chempirical lib | |
| Molar Refractivity | 56.102500000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 210.089208928 g/mol | RDKit |
| Boiling Point | 132-134 °C @ 1 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.
External Resources
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MW = 210.23 g/mol. Edit any field — others recompute live.
Related
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Ethanone, 1-(2,3,4-trimethoxyphenyl)-
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