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1,3-Diethyl 2,2-Dipropylpropanedioate
CAS: 6065-63-0 | C13H24O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6065-63-0
Molecular Formula:
C13H24O4
Molecular Mass:
244.33 g/mol
Names and Synonyms:
1,3-Diethyl 2,2-Dipropylpropanedioate
Propanedioic acid, 2,2-dipropyl-, 1,3-diethyl ester
Malonic acid, dipropyl-, diethyl ester
Propanedioic acid, dipropyl-, diethyl ester
1,3-Diethyl 2,2-dipropylpropanedioate
Diethyl dipropylmalonate
Diethyl 2,2-dipropylmalonate
NSC 163902
Identifiers:
SMILES:
CCCC(CCC)(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C13H24O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3
Key Properties
Boiling Point
127 °C @ Press: 4 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 |
|---|
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 | 244.33 g/mol | CAS Common Chemistry |
| 244.33099999999993 g/mol | RDKit | |
| 244.167459248 g/mol | RDKit | |
| Boiling Point | 127 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H24O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNDOHYGFLASMFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2,2-dipropylpropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.699200000000001 | RDKit |
| Molar Refractivity | 65.51500000000004 | RDKit |
