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Molecule
1,3-Diethyl 2-Butylpropanedioate
CAS: 133-08-4 · C11H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133-08-4
- Molecular Formula
- C11H20O4
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
133-08-4
SMILES
CCCCC(C(=O)OCC)C(=O)OCC
InChI Key
RPNFNBGRHCUORR-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
Names and Synonyms
- 1,3-Diethyl 2-Butylpropanedioate Synonym
- Propanedioic acid, 2-butyl-, 1,3-diethyl ester Synonym
- Malonic acid, butyl-, diethyl ester Synonym
- Propanedioic acid, butyl-, diethyl ester Synonym
- 1,3-Diethyl 2-butylpropanedioate Synonym
- Diethyl butylmalonate Synonym
- Diethyl n-butylmalonate Synonym
- Butylmalonic acid diethyl ester Synonym
- Ethyl butylmalonate Synonym
- Diethyl α-butylmalonate Synonym
- Diethyl 2-butylmalonate Synonym
- Butylpropanedioic acid diethyl ester Synonym
- NSC 4565 Synonym
- Diethyl 2-n-butylmalonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999993 g/mol | RDKit | |
| 216.277 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9745 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 237.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RPNFNBGRHCUORR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-butylpropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.919 | RDKit |
| Molar Refractivity | 56.28100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 216.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 216.28 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O4.
