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Molecule
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
Identifiers
CAS Registry Number
2163-48-6
SMILES
CCCC(C(=O)OCC)C(=O)OCC
InChI Key
GRRSDGHTSMJICM-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3
Names and Synonyms
- Propanedioic Acid, 2-Propyl-, 1,3-Diethyl Ester Synonym
- Propanedioic acid, 2-propyl-, 1,3-diethyl ester Synonym
- Malonic acid, propyl-, diethyl ester Synonym
- Propanedioic acid, propyl-, diethyl ester Synonym
- Propylmalonic acid diethyl ester Synonym
- Diethyl propylmalonate Synonym
- Diethyl 2-propylmalonate Synonym
- Diethyl n-propylmalonate Synonym
- 2-Propylmalonic acid diethyl ester Synonym
- NSC 53659 Synonym
- Diethyl 2-n-propylmalonate Synonym
- 1,3-Diethyl 2-propylpropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999994 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9914 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.5289000000000001 | RDKit |
| 1.5289 | RDKit | |
| Molar Refractivity | 51.66400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 202.25 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O4.
