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Molecule
Diethyl Diallylmalonate
CAS: 3195-24-2 · C13H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3195-24-2
- Molecular Formula
- C13H20O4
- Molecular Mass
- 240.30 g/mol
Identifiers
CAS Registry Number
3195-24-2
SMILES
C=CCC(CC=C)(C(=O)OCC)C(=O)OCC
InChI Key
LYUUVYQGUMRKOV-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3
Names and Synonyms
- Diethyl Diallylmalonate Common Name
- Propanedioic acid, 2,2-di-2-propen-1-yl-, 1,3-diethyl ester Synonym
- Malonic acid, diallyl-, diethyl ester Synonym
- Propanedioic acid, di-2-propenyl-, diethyl ester Synonym
- Diethyl diallylmalonate Synonym
- Diethyl 2,2-diallylmalonate Synonym
- Diethyl diallylpropanedioate Synonym
- Di-2-propenylpropanedioic acid diethyl ester Synonym
- NSC 30683 Synonym
- NSC 46842 Synonym
- 2,2-(Diallyl)malonic acid diethyl ester Synonym
- Diethyl-2-allyl-2-butenylmalonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.29899999999992 g/mol | RDKit | |
| 240.299 g/mol | RDKit | |
| Boiling Point | 243.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(CC=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYUUVYQGUMRKOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl diallylmalonate | 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 | 2.2512000000000008 | RDKit |
| 2.2512 | RDKit | |
| Molar Refractivity | 65.32700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 240.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 240.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O4.
