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Molecule
Ethyl 2,4-Dimethyl-1,3-Dioxolane-2-Acetate
CAS: 6290-17-1 · C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6290-17-1
- Molecular Formula
- C9H16O4
- Molecular Mass
- 188.22 g/mol
Identifiers
CAS Registry Number
6290-17-1
SMILES
CCOC(=O)CC1(C)OCC(C)O1
InChI Key
GSIXJEIRJVOUFB-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
Names and Synonyms
- Ethyl 2,4-Dimethyl-1,3-Dioxolane-2-Acetate Synonym
- 1,3-Dioxolane-2-acetic acid, 2,4-dimethyl-, ethyl ester Synonym
- Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate Synonym
- NSC 6547 Synonym
- Ethyl 2,4-dimethyl-1,3-dioxolane-2-carboxylate Synonym
- 2,4-Dimethyl-2-[(ethoxycarbonyl)methyl]-1,3-dioxolane Synonym
- Ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate Synonym
- Fragolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC1(OCC(O1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSIXJEIRJVOUFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.0911 | RDKit |
| Molar Refractivity | 46.15400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
| Boiling Point | 75-76 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 188.22 g/mol. Edit any field — others recompute live.
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