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Molecule
Monoethyl Malonate
CAS: 1071-46-1 · C5H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1071-46-1
- Molecular Formula
- C5H8O4
- Molecular Mass
- 132.11 g/mol
Identifiers
CAS Registry Number
1071-46-1
SMILES
CCOC(=O)CC(=O)O
InChI Key
HGINADPHJQTSKN-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
Names and Synonyms
- Monoethyl Malonate Synonym
- Propanedioic acid, 1-ethyl ester Synonym
- Malonic acid, monoethyl ester Synonym
- Propanedioic acid, monoethyl ester Synonym
- Malonic acid, ethyl ester Synonym
- Monoethyl malonate Synonym
- Ethyl hydrogen malonate Synonym
- Ethyl malonate Synonym
- (Ethoxycarbonyl)acetic acid Synonym
- Monoethyl hydrogen malonate Synonym
- 3-Ethoxy-3-oxopropanoic acid Synonym
- Monoethyl propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.11 g/mol | CAS Common Chemistry |
| 132.115 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0554 g/cm3 @ 10 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=HGINADPHJQTSKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-110 °C | CAS Common Chemistry |
| Name | Monoethyl malonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.024200000000000166 | RDKit |
| 0.0242 | RDKit | |
| Molar Refractivity | 28.885799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 132.042258736 g/mol | RDKit |
| Boiling Point | 104-105 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 132.11 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O4.
