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1,1-Diethoxy-3-Phenyl-2-Propanone
CAS: 19256-31-6 | C13H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19256-31-6
Molecular Formula:
C13H18O3
Molecular Mass:
222.28 g/mol
Names and Synonyms:
1,1-Diethoxy-3-Phenyl-2-Propanone
2-Propanone, 1,1-diethoxy-3-phenyl-
Pyruvaldehyde, phenyl-, 1-(diethyl acetal)
Pyruvaldehyde, phenyl-, diethyl acetal
1,1-Diethoxy-3-phenyl-2-propanone
1,1-Diethoxy-3-phenylacetone
Identifiers:
SMILES:
CCOC(OCC)C(=O)Cc1ccccc1
InChI:
InChI=1S/C13H18O3/c1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
Key Properties
Boiling Point
107-110 °C @ Press: 0.3 Torr
CAS Common Chemistry
Density
1.02 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 | 222.28 g/mol | CAS Common Chemistry |
| 222.28400000000002 g/mol | RDKit | |
| 222.125594436 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0170 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 107-110 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CC=1C=CC=CC1)C(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O3/c1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFYMGSKZVOVUKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Diethoxy-3-phenyl-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.1973000000000003 | RDKit |
| Molar Refractivity | 62.19300000000005 | RDKit |
