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Molecule
1,1-Cyclopropanedicarboxylic Acid
CAS: 598-10-7 · C5H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-10-7
- Molecular Formula
- C5H6O4
- Molecular Mass
- 130.10 g/mol
Identifiers
CAS Registry Number
598-10-7
SMILES
O=C(O)C1(C(=O)O)CC1
InChI Key
FDKLLWKMYAMLIF-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
Names and Synonyms
- 1,1-Cyclopropanedicarboxylic Acid Synonym
- 1,1-Cyclopropanedicarboxylic acid Synonym
- Ethylenemalonic acid Synonym
- 1-Carboxycyclopropanecarboxylic acid Synonym
- NSC 626865 Synonym
- Cyclopropan-1,1-dicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.10 g/mol | CAS Common Chemistry |
| 130.099 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FDKLLWKMYAMLIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | 1,1-Cyclopropanedicarboxylic 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 | -0.06420000000000003 | RDKit |
| -0.0642 | RDKit | |
| Molar Refractivity | 26.938599999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 130.026608672 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 = 130.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O4.
