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Molecule
1-(1,1-Dimethylethyl) 3-Ethyl Propanedioate
CAS: 32864-38-3 · C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32864-38-3
- Molecular Formula
- C9H16O4
- Molecular Mass
- 188.22 g/mol
Identifiers
CAS Registry Number
32864-38-3
SMILES
CCOC(=O)CC(=O)OC(C)(C)C
InChI Key
OCOBFMZGRJOSOU-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-5-12-7(10)6-8(11)13-9(2,3)4/h5-6H2,1-4H3
Names and Synonyms
- 1-(1,1-Dimethylethyl) 3-Ethyl Propanedioate Systematic Name
- Propanedioic acid, 1-(1,1-dimethylethyl) 3-ethyl ester Synonym
- Malonic acid, tert-butyl ethyl ester Synonym
- Propanedioic acid, 1,1-dimethylethyl ethyl ester Synonym
- 1-(1,1-Dimethylethyl) 3-ethyl propanedioate Synonym
- tert-Butyl ethyl malonate Synonym
- Ethyl tert-butyl malonate Synonym
- NSC 69070 Synonym
- Ethyl (2-tert-butoxycarbonyl)acetate Synonym
- Ethyl 3-(tert-butoxy)-3-oxopropanoate Synonym
- Ethyl tert-butyl malonate Synonym
- tert-Butyl ethyl propanedioate Synonym
- Malonic acid tert-butyl ethyl ester Synonym
- 1-tert-Butyl 3-ethyl propanedioate Synonym
- 3-O-tert-Butyl 1-O-ethyl propanedioate 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)CC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-5-12-7(10)6-8(11)13-9(2,3)4/h5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCOBFMZGRJOSOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 3-ethyl propanedioate | 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 | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.2812999999999999 | RDKit |
| 1.2813 | RDKit | |
| Molar Refractivity | 47.09500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
| Boiling Point | 93-95 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O4.
