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Propanedioic Acid, 2-Propyl-, 1,3-Diethyl Ester
CAS: 2163-48-6 | C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2163-48-6
Molecular Formula:
C10H18O4
Molecular Mass:
202.25 g/mol
Names and Synonyms:
Propanedioic Acid, 2-Propyl-, 1,3-Diethyl Ester
Propanedioic acid, 2-propyl-, 1,3-diethyl ester
Malonic acid, propyl-, diethyl ester
Propanedioic acid, propyl-, diethyl ester
Propylmalonic acid diethyl ester
Diethyl propylmalonate
Diethyl 2-propylmalonate
Diethyl n-propylmalonate
2-Propylmalonic acid diethyl ester
NSC 53659
Diethyl 2-n-propylmalonate
1,3-Diethyl 2-propylpropanedioate
Identifiers:
SMILES:
CCCC(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3
Key Properties
Boiling Point
221 °C
CAS Common Chemistry
Density
0.99 g/cm³
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 |
| 202.24999999999994 g/mol | RDKit | |
| 202.120509056 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9914 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GRRSDGHTSMJICM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2-propyl-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.5289000000000001 | RDKit |
| Molar Refractivity | 51.66400000000004 | RDKit |
