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Monoethyl Malonate
CAS: 1071-46-1 | C5H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1071-46-1
Molecular Formula:
C5H8O4
Molecular Mass:
132.11 g/mol
Names and Synonyms:
Monoethyl Malonate
Propanedioic acid, 1-ethyl ester
Malonic acid, monoethyl ester
Propanedioic acid, monoethyl ester
Malonic acid, ethyl ester
Monoethyl malonate
Ethyl hydrogen malonate
Ethyl malonate
(Ethoxycarbonyl)acetic acid
Monoethyl hydrogen malonate
3-Ethoxy-3-oxopropanoic acid
Monoethyl propanedioate
Identifiers:
SMILES:
CCOC(=O)CC(=O)O
InChI:
InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
Key Properties
Boiling Point
104-105 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
107-110 °C
CAS Common Chemistry
Density
1.06 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 | 132.11 g/mol | CAS Common Chemistry |
| 132.115 g/mol | RDKit | |
| 132.042258736 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0554 g/cm3 @ Temp: 10 °C | CAS Common Chemistry | |
| Boiling Point | 104-105 °C @ Press: 12 Torr | 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 |
| LogP | 0.024200000000000166 | RDKit |
| Molar Refractivity | 28.885799999999985 | RDKit |
