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Molecule
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
Identifiers
CAS Registry Number
1462-12-0
SMILES
CC=C(C(=O)OCC)C(=O)OCC
InChI Key
LBBAWVLUOZVYCC-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3
Names and Synonyms
- 1,3-Diethyl 2-Ethylidenepropanedioate Synonym
- Propanedioic acid, 2-ethylidene-, 1,3-diethyl ester Synonym
- Malonic acid, ethylidene-, diethyl ester Synonym
- Propanedioic acid, ethylidene-, diethyl ester Synonym
- 1,3-Diethyl 2-ethylidenepropanedioate Synonym
- Ethylidenemalonic acid diethyl ester Synonym
- Diethyl ethylidene malonate Synonym
- Ethyl 2-ethoxycarbonyl-2-butenoate Synonym
- Ethylidenepropanedioic acid diethyl ester Synonym
- NSC 1084 Synonym
- Diethyl 2-ethylidenemalonate Synonym
- 2-Ethylidenemalonic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.207 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0425 g/cm3 @ 20 °C | 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.0589 | RDKit |
| Molar Refractivity | 47.02300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 186.089208928 g/mol | RDKit |
| Boiling Point | 116-118 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 186.21 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O4.
