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Propanedioic Acid, 2,2-Dibutyl-, 1,3-Diethyl Ester
CAS: 596-75-8 | C15H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
596-75-8
Molecular Formula:
C15H28O4
Molecular Mass:
272.39 g/mol
Names and Synonyms:
Propanedioic Acid, 2,2-Dibutyl-, 1,3-Diethyl Ester
Propanedioic acid, 2,2-dibutyl-, 1,3-diethyl ester
Malonic acid, dibutyl-, diethyl ester
Propanedioic acid, dibutyl-, diethyl ester
Diethyl dibutylmalonate
NSC 8913
Dibutylmalonic acid diethyl ester
Diethyl 2,2-dibutylmalonate
1,3-Diethyl 2,2-dibutylpropanedioate
Identifiers:
SMILES:
CCCCC(CCCC)(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C15H28O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5-12H2,1-4H3
Key Properties
Boiling Point
153-154 °C @ Press: 14 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 | 272.39 g/mol | CAS Common Chemistry |
| 272.385 g/mol | RDKit | |
| 272.198759376 g/mol | RDKit | |
| Boiling Point | 153-154 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H28O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHKKUUPZLWUOIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2,2-dibutyl-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 3.4794000000000027 | RDKit |
| Molar Refractivity | 74.74900000000005 | RDKit |
