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Molecule
Ethyl 3,3-Diethoxy-2-Propenoate
CAS: 32002-24-7 · C9H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32002-24-7
- Molecular Formula
- C9H16O4
- Molecular Mass
- 188.22 g/mol
Identifiers
CAS Registry Number
32002-24-7
SMILES
CCOC(=O)C=C(OCC)OCC
InChI Key
POJGRKZMYVJCST-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7H,4-6H2,1-3H3
Names and Synonyms
- Ethyl 3,3-Diethoxy-2-Propenoate Systematic Name
- 2-Propenoic acid, 3,3-diethoxy-, ethyl ester Synonym
- Acrylic acid, 3-oxo-, ethyl ester, diethyl acetal Synonym
- Ethyl 3,3-diethoxy-2-propenoate Synonym
- Ethyl β,β-diethoxyacrylate Synonym
- Carbethoxyketene diethyl acetal Synonym
- Ethyl 3,3-diethoxyacrylate Synonym
- 3,3-Diethoxyacrylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999996 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0350 g/cm3 @ 13 °C | 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 |
| 44.76 Ų | RDKit | |
| LogP | 1.4639 | RDKit |
| Molar Refractivity | 47.96800000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
| Boiling Point | 127.8-128.2 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 188.22 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O4.
