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2,2-Diethoxyacetophenone
CAS: 6175-45-7 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6175-45-7
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
2,2-Diethoxyacetophenone
Ethanone, 2,2-diethoxy-1-phenyl-
Glyoxal, phenyl-, 2-(diethyl acetal)
Glyoxal, phenyl-, diethyl acetal
Acetophenone, 2,2-diethoxy-
2,2-Diethoxy-1-phenylethanone
2,2-Diethoxyacetophenone
α,α-Diethoxyacetophenone
Phenylglyoxal diethyl acetal
Diethoxyacetophenone
DEAP
Genocure DEAP
NSC 66180
2,2-Diethoxy-1-phenyl-1-ethanone
Firstcure DEAP
Identifiers:
SMILES:
CCOC(OCC)C(=O)c1ccccc1
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
Key Properties
Boiling Point
148.5-150 °C @ Press: 2.2 Torr
CAS Common Chemistry
Density
1.04 g/cm³
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 | 208.26 g/mol | CAS Common Chemistry |
| 208.25700000000003 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.044 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 148.5-150 °C @ Press: 2.2 Torr | 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 |
| Molar Refractivity | 57.81250000000004 | RDKit |
