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Diethyl Allylmalonate
CAS: 2049-80-1 | C10H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2049-80-1
Molecular Formula:
C10H16O4
Molecular Mass:
200.23 g/mol
Names and Synonyms:
Diethyl Allylmalonate
Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl ester
Malonic acid, allyl-, diethyl ester
Propanedioic acid, 2-propenyl-, diethyl ester
Diethyl allylmalonate
Ethyl allylmalonate
Diethyl 2-allylmalonate
Diethyl 2-prop-2-enylmalonate
Diethyl 2-allyl-1,3-propanedioate
Allylmalonic acid diethyl ester
Diethyl 2-propenylmalonate
2-Allylmalonic acid diethyl ester
NSC 67393
NSC 8777
(2-Propenyl)propanedioic acid diethyl ester
Diethyl 1-butene-4,4-dicarboxylate
1,3-Diethyl 2-(prop-2-en-1-yl)propanedioate
Identifiers:
SMILES:
C=CCC(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
Key Properties
Boiling Point
222.5 °C
CAS Common Chemistry
Density
1.01 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 | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999995 g/mol | RDKit | |
| 200.104858992 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0092 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 222.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDWAYKGILJJNBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl allylmalonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.3049 | RDKit |
| Molar Refractivity | 51.570000000000036 | RDKit |
