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Molecule
Ethylmalonic Acid
CAS: 601-75-2 · C5H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 601-75-2
- Molecular Formula
- C5H8O4
- Molecular Mass
- 132.11 g/mol
Identifiers
CAS Registry Number
601-75-2
SMILES
CCC(C(=O)O)C(=O)O
InChI Key
UKFXDFUAPNAMPJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
Names and Synonyms
- Ethylmalonic Acid Synonym
- Propanedioic acid, 2-ethyl- Synonym
- Malonic acid, ethyl- Synonym
- Propanedioic acid, ethyl- Synonym
- 2-Ethylpropanedioic acid Synonym
- 1,1-Propanedicarboxylic acid Synonym
- Ethylmalonic acid Synonym
- α-Carboxybutyric acid Synonym
- NSC 96615 Synonym
- 2-Ethylmalonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.11 g/mol | CAS Common Chemistry |
| 132.11499999999998 g/mol | RDKit | |
| 132.115 g/mol | RDKit | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UKFXDFUAPNAMPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | Ethylmalonic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.18179999999999985 | RDKit |
| 0.1818 | RDKit | |
| Molar Refractivity | 29.05259999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 132.042258736 g/mol | RDKit |
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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MW = 132.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O4.
