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Diethyl (Ethoxymethylene)Malonate
CAS: 87-13-8 | C10H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-13-8
Molecular Formula:
C10H16O5
Molecular Mass:
216.23 g/mol
Names and Synonyms:
Diethyl (Ethoxymethylene)Malonate
Diethyl (ethoxymethylene)propanedioate
Propanedioic acid, 2-(ethoxymethylene)-, 1,3-diethyl ester
Malonic acid, (ethoxymethylene)-, diethyl ester
Propanedioic acid, (ethoxymethylene)-, diethyl ester
Diethyl (ethoxymethylene)malonate
Diethyl 2-(ethoxymethylene)malonate
(Ethoxymethylene)malonic acid diethyl ester
2-Ethoxy-1,1-bis(ethoxycarbonyl)ethene
(Ethoxymethylene)propanedioic acid diethyl ester
Diethyl ethoxymethylidenemalonate
NSC 62117
NSC 9068
Diethyl[(ethyloxy)methylidene]propanedioate
Ethyl 3-ethoxy-2-(ethoxymethylene)-3-oxopropanoate
2-(Ethoxymethylene)malonic acid diethyl ester
Diethyl 2-(ethoxymethylidene)propanedioate
Diethyl 2-(ethoxymethylene)propanedioate
Diethyl 2-[(ethyloxy)methylidene]propanedioate
Diethyl 2-ethoxymethylidene malonate
1,3-Diethyl 2-(ethoxymethylidene)propanedioate
Identifiers:
SMILES:
CCOC=C(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3
Key Properties
Boiling Point
108-110 °C @ Press: 0.25 Torr
CAS Common Chemistry
Melting Point
67-68 °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 | 216.23 g/mol | CAS Common Chemistry |
| 216.23299999999995 g/mol | RDKit | |
| 216.099773612 g/mol | RDKit | |
| Boiling Point | 108-110 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=COCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTMHNWPUDSTBKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | Diethyl (ethoxymethylene)malonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83 Ų | RDKit |
| LogP | 1.033 | RDKit |
| Molar Refractivity | 52.97500000000004 | RDKit |
