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Molecule
Ethyl Diethoxyacetate
CAS: 6065-82-3 · C8H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6065-82-3
- Molecular Formula
- C8H16O4
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
6065-82-3
SMILES
CCOC(=O)C(OCC)OCC
InChI Key
XCLBIKIQSCTANZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O4/c1-4-10-7(9)8(11-5-2)12-6-3/h8H,4-6H2,1-3H3
Names and Synonyms
- Ethyl Diethoxyacetate Common Name
- Acetic acid, 2,2-diethoxy-, ethyl ester Synonym
- Glyoxylic acid, ethyl ester, 2-(diethyl acetal) Synonym
- Glyoxylic acid, ethyl ester, diethyl acetal Synonym
- Acetic acid, diethoxy-, ethyl ester Synonym
- Ethyl 2,2-diethoxyacetate Synonym
- Ethyl diethoxyacetate Synonym
- Ethyl 2,2-bis(ethyloxy)acetate Synonym
- 2,2-Di(ethoxy)acetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.21199999999996 g/mol | RDKit | |
| 176.212 g/mol | RDKit | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O4/c1-4-10-7(9)8(11-5-2)12-6-3/h8H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCLBIKIQSCTANZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl diethoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.9485999999999999 | RDKit |
| 0.9486 | RDKit | |
| Molar Refractivity | 43.673000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 176.104858992 g/mol | RDKit |
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 = 176.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O4.
