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Molecule
Malonic Acid
CAS: 141-82-2 · C3H4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141-82-2
- Molecular Formula
- C3H4O4
- Molecular Mass
- 104.06 g/mol
Identifiers
CAS Registry Number
141-82-2
SMILES
O=C(O)CC(=O)O
InChI Key
OFOBLEOULBTSOW-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
Names and Synonyms
- Malonic Acid Synonym
- Propanedioic acid Synonym
- Malonic acid Synonym
- Carboxyacetic acid Synonym
- Dicarboxymethane Synonym
- Methanedicarboxylic acid Synonym
- 1,3-Propanedioic acid Synonym
- NSC 8124 Synonym
- Malonates Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.06 g/mol | CAS Common Chemistry |
| 104.06099999999999 g/mol | RDKit | |
| 104.061 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Malonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C (decomp) | CAS Common Chemistry |
| Name | Malonic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.4543 | RDKit |
| Molar Refractivity | 19.888599999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 104.01095860800001 g/mol | RDKit |
| Boiling Point | 215 °C @ 14 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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MW = 104.06 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
