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1,3-Diethyl 2-Ethylidenepropanedioate
CAS: 1462-12-0 | C9H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1462-12-0
Molecular Formula:
C9H14O4
Molecular Mass:
186.21 g/mol
Names and Synonyms:
1,3-Diethyl 2-Ethylidenepropanedioate
Propanedioic acid, 2-ethylidene-, 1,3-diethyl ester
Malonic acid, ethylidene-, diethyl ester
Propanedioic acid, ethylidene-, diethyl ester
1,3-Diethyl 2-ethylidenepropanedioate
Ethylidenemalonic acid diethyl ester
Diethyl ethylidene malonate
Ethyl 2-ethoxycarbonyl-2-butenoate
Ethylidenepropanedioic acid diethyl ester
NSC 1084
Diethyl 2-ethylidenemalonate
2-Ethylidenemalonic acid diethyl ester
Identifiers:
SMILES:
CC=C(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3
Key Properties
Boiling Point
116-118 °C @ Press: 20 Torr
CAS Common Chemistry
Density
1.04 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 | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.089208928 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0425 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 116-118 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=CC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LBBAWVLUOZVYCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-ethylidenepropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.0589 | RDKit |
| Molar Refractivity | 47.02300000000003 | RDKit |
