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Molecule
1,3-Diethyl 2,2-Dipropylpropanedioate
CAS: 6065-63-0 · C13H24O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6065-63-0
- Molecular Formula
- C13H24O4
- Molecular Mass
- 244.33 g/mol
Identifiers
CAS Registry Number
6065-63-0
SMILES
CCCC(CCC)(C(=O)OCC)C(=O)OCC
InChI Key
NNDOHYGFLASMFR-UHFFFAOYSA-N
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
Names and Synonyms
- 1,3-Diethyl 2,2-Dipropylpropanedioate Systematic Name
- Propanedioic acid, 2,2-dipropyl-, 1,3-diethyl ester Synonym
- Malonic acid, dipropyl-, diethyl ester Synonym
- Propanedioic acid, dipropyl-, diethyl ester Synonym
- 1,3-Diethyl 2,2-dipropylpropanedioate Synonym
- Diethyl dipropylmalonate Synonym
- Diethyl 2,2-dipropylmalonate Synonym
- NSC 163902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.33 g/mol | CAS Common Chemistry |
| 244.33099999999993 g/mol | RDKit | |
| 244.331 g/mol | RDKit | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.699200000000001 | RDKit |
| 2.6992 | RDKit | |
| Molar Refractivity | 65.51500000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 244.167459248 g/mol | RDKit |
| Boiling Point | 127 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 244.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H24O4.
