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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
Names and Synonyms:
1,3-Diethyl 2-Butylpropanedioate
Propanedioic acid, 2-butyl-, 1,3-diethyl ester
Malonic acid, butyl-, diethyl ester
Propanedioic acid, butyl-, diethyl ester
1,3-Diethyl 2-butylpropanedioate
Diethyl butylmalonate
Diethyl n-butylmalonate
Butylmalonic acid diethyl ester
Ethyl butylmalonate
Diethyl α-butylmalonate
Diethyl 2-butylmalonate
Butylpropanedioic acid diethyl ester
NSC 4565
Diethyl 2-n-butylmalonate
Identifiers:
SMILES:
CCCCC(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
Key Properties
Boiling Point
237.5 °C
CAS Common Chemistry
Melting Point
238 °C
CAS Common Chemistry
Density
0.97 g/cm³
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 | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999993 g/mol | RDKit | |
| 216.13615912 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9745 g/cm3 @ Temp: 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 |
| LogP | 1.919 | RDKit |
| Molar Refractivity | 56.28100000000004 | RDKit |
