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1,3-Diethyl 2-(1-Methylethyl)Propanedioate
CAS: 759-36-4 | C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
759-36-4
Molecular Formula:
C10H18O4
Molecular Mass:
202.25 g/mol
Names and Synonyms:
1,3-Diethyl 2-(1-Methylethyl)Propanedioate
Propanedioic acid, 2-(1-methylethyl)-, 1,3-diethyl ester
Malonic acid, isopropyl-, diethyl ester
Propanedioic acid, (1-methylethyl)-, diethyl ester
1,3-Diethyl 2-(1-methylethyl)propanedioate
Diethyl isopropylmalonate
Ethyl isopropylmalonate
Diethyl 2-isopropylmalonate
Diethyl 2-(1-methylethyl)propanedioate
(1-Methylethyl)propanedioic acid diethyl ester
NSC 1007
Isopropylmalonic acid diethyl ester
1,3-Diethyl 2-(propan-2-yl)propanedioate
Identifiers:
SMILES:
CCOC(=O)C(C(=O)OCC)C(C)C
InChI:
InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3
Key Properties
Boiling Point
215 °C
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 |
|---|
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 | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| 202.120509056 g/mol | RDKit | |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYQFBFWERHXONI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(1-methylethyl)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.3848 | RDKit |
| Molar Refractivity | 51.59400000000004 | RDKit |
