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Dimethylmalonic Acid
CAS: 595-46-0 | C5H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
595-46-0
Molecular Formula:
C5H8O4
Molecular Mass:
132.11 g/mol
Names and Synonyms:
Dimethylmalonic Acid
Propanedioic acid, 2,2-dimethyl-
Malonic acid, dimethyl-
Propanedioic acid, dimethyl-
2,2-Dimethylpropanedioic acid
2,2-Propanedicarboxylic acid
Dimethylmalonic acid
Dimethylpropanedioic acid
NSC 836
Identifiers:
SMILES:
CC(C)(C(=O)O)C(=O)O
InChI:
InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
Key Properties
Boiling Point
172-178 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
192 °C (decomp)
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 |
| 132.11499999999998 g/mol | RDKit | |
| 132.042258736 g/mol | RDKit | |
| Boiling Point | 172-178 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C(=O)O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=OREAFAJWWJHCOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C (decomp) | CAS Common Chemistry |
| Name | Dimethylmalonic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.18179999999999985 | RDKit |
| Molar Refractivity | 29.05259999999999 | RDKit |
