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Ethyl 3,3-Diethoxy-2-Propenoate
CAS: 32002-24-7 | C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32002-24-7
Molecular Formula:
C9H16O4
Molecular Mass:
188.22 g/mol
Names and Synonyms:
Ethyl 3,3-Diethoxy-2-Propenoate
2-Propenoic acid, 3,3-diethoxy-, ethyl ester
Acrylic acid, 3-oxo-, ethyl ester, diethyl acetal
Ethyl 3,3-diethoxy-2-propenoate
Ethyl β,β-diethoxyacrylate
Carbethoxyketene diethyl acetal
Ethyl 3,3-diethoxyacrylate
3,3-Diethoxyacrylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C=C(OCC)OCC
InChI:
InChI=1S/C9H16O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7H,4-6H2,1-3H3
Key Properties
Boiling Point
127.8-128.2 °C @ Press: 13 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 | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999996 g/mol | RDKit | |
| 188.104858992 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0350 g/cm3 @ Temp: 13 °C | CAS Common Chemistry | |
| Boiling Point | 127.8-128.2 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=C(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POJGRKZMYVJCST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3,3-diethoxy-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 1.4639 | RDKit |
| Molar Refractivity | 47.96800000000003 | RDKit |
