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Dimethyl Malonate
CAS: 108-59-8 | C5H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-59-8
Molecular Formula:
C5H8O4
Molecular Mass:
132.11 g/mol
Names and Synonyms:
Dimethyl Malonate
Propanedioic acid, 1,3-dimethyl ester
Malonic acid, dimethyl ester
Propanedioic acid, dimethyl ester
Dimethyl malonate
Methyl malonate
Dimethyl propanedioate
Dimethyl 1,3-propanedioate
NSC 620046
Identifiers:
SMILES:
COC(=O)CC(=O)OC
InChI:
InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3
Key Properties
Boiling Point
181.4 °C
CAS Common Chemistry
Melting Point
-61.9 °C
CAS Common Chemistry
Density
1.16 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 | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1585 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_malonate | CAS Common Chemistry |
| Boiling Point | 181.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BEPAFCGSDWSTEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -61.9 °C | CAS Common Chemistry |
| Name | Dimethyl malonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | -0.2775000000000001 | RDKit |
| Molar Refractivity | 28.648999999999987 | RDKit |
