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Molecule
Propanedioic Acid, 2,2-Dibutyl-, 1,3-Diethyl Ester
CAS: 596-75-8 · C15H28O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 596-75-8
- Molecular Formula
- C15H28O4
- Molecular Mass
- 272.39 g/mol
Identifiers
CAS Registry Number
596-75-8
SMILES
CCCCC(CCCC)(C(=O)OCC)C(=O)OCC
InChI Key
WHKKUUPZLWUOIW-UHFFFAOYSA-N
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
Names and Synonyms
- Propanedioic Acid, 2,2-Dibutyl-, 1,3-Diethyl Ester Synonym
- Propanedioic acid, 2,2-dibutyl-, 1,3-diethyl ester Synonym
- Malonic acid, dibutyl-, diethyl ester Synonym
- Propanedioic acid, dibutyl-, diethyl ester Synonym
- Diethyl dibutylmalonate Synonym
- NSC 8913 Synonym
- Dibutylmalonic acid diethyl ester Synonym
- Diethyl 2,2-dibutylmalonate Synonym
- 1,3-Diethyl 2,2-dibutylpropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.39 g/mol | CAS Common Chemistry |
| 272.385 g/mol | RDKit | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 3.4794000000000027 | RDKit |
| 3.4794 | RDKit | |
| Molar Refractivity | 74.74900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 272.198759376 g/mol | RDKit |
| Boiling Point | 153-154 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 272.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H28O4.
