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Molecule
2,2-Diethoxyacetophenone
CAS: 6175-45-7 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6175-45-7
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
6175-45-7
SMILES
CCOC(OCC)C(=O)c1ccccc1
InChI Key
PIZHFBODNLEQBL-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
Names and Synonyms
- 2,2-Diethoxyacetophenone Synonym
- Ethanone, 2,2-diethoxy-1-phenyl- Synonym
- Glyoxal, phenyl-, 2-(diethyl acetal) Synonym
- Glyoxal, phenyl-, diethyl acetal Synonym
- Acetophenone, 2,2-diethoxy- Synonym
- 2,2-Diethoxy-1-phenylethanone Synonym
- 2,2-Diethoxyacetophenone Synonym
- α,α-Diethoxyacetophenone Synonym
- Phenylglyoxal diethyl acetal Synonym
- Diethoxyacetophenone Synonym
- DEAP Synonym
- Genocure DEAP Synonym
- NSC 66180 Synonym
- 2,2-Diethoxy-1-phenyl-1-ethanone Synonym
- Firstcure DEAP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.25700000000003 g/mol | RDKit | |
| 208.257 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.044 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PIZHFBODNLEQBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Diethoxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2684000000000006 | RDKit |
| 2.2684 | RDKit | |
| 2.44 | chempirical lib | |
| Molar Refractivity | 57.81250000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 208.109944372 g/mol | RDKit |
| Boiling Point | 148.5-150 °C @ 2.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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Quick conversion
MW = 208.26 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
