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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
Names and Synonyms:
Diethyl Diallylmalonate
Propanedioic acid, 2,2-di-2-propen-1-yl-, 1,3-diethyl ester
Malonic acid, diallyl-, diethyl ester
Propanedioic acid, di-2-propenyl-, diethyl ester
Diethyl diallylmalonate
Diethyl 2,2-diallylmalonate
Diethyl diallylpropanedioate
Di-2-propenylpropanedioic acid diethyl ester
NSC 30683
NSC 46842
2,2-(Diallyl)malonic acid diethyl ester
Diethyl-2-allyl-2-butenylmalonate
Identifiers:
SMILES:
C=CCC(CC=C)(C(=O)OCC)C(=O)OCC
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
Key Properties
Boiling Point
243.5 °C
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 | 240.30 g/mol | CAS Common Chemistry |
| 240.29899999999992 g/mol | RDKit | |
| 240.13615912 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 |
| LogP | 2.2512000000000008 | RDKit |
| Molar Refractivity | 65.32700000000004 | RDKit |
