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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
Names and Synonyms:
1-(1,1-Dimethylethyl) 3-Ethyl Propanedioate
Propanedioic acid, 1-(1,1-dimethylethyl) 3-ethyl ester
Malonic acid, tert-butyl ethyl ester
Propanedioic acid, 1,1-dimethylethyl ethyl ester
1-(1,1-Dimethylethyl) 3-ethyl propanedioate
tert-Butyl ethyl malonate
Ethyl tert-butyl malonate
NSC 69070
Ethyl (2-tert-butoxycarbonyl)acetate
Ethyl 3-(tert-butoxy)-3-oxopropanoate
Ethyl tert-butyl malonate
tert-Butyl ethyl propanedioate
Malonic acid tert-butyl ethyl ester
1-tert-Butyl 3-ethyl propanedioate
3-O-tert-Butyl 1-O-ethyl propanedioate
Identifiers:
SMILES:
CCOC(=O)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C9H16O4/c1-5-12-7(10)6-8(11)13-9(2,3)4/h5-6H2,1-4H3
Key Properties
Boiling Point
93-95 °C @ Press: 17 Torr
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 |
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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 |
| 188.22299999999998 g/mol | RDKit | |
| 188.104858992 g/mol | RDKit | |
| Boiling Point | 93-95 °C @ Press: 17 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.2812999999999999 | RDKit |
| Molar Refractivity | 47.09500000000003 | RDKit |
