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Molecule
Cis-Epoxysuccinate
CAS: 16533-72-5 · C4H4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16533-72-5
- Molecular Formula
- C4H4O5
- Molecular Mass
- 132.07 g/mol
Identifiers
CAS Registry Number
16533-72-5
SMILES
O=C(O)[C@H]1O[C@H]1C(=O)O
InChI Key
DCEMCPAKSGRHCN-XIXRPRMCNA-N
InChI
InChI=1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
Names and Synonyms
- Cis-Epoxysuccinate Common Name
- 2,3-Oxiranedicarboxylic acid, (2R,3S)-rel- Synonym
- Succinic acid, epoxy-, cis- Synonym
- 2,3-Oxiranedicarboxylic acid, cis- Synonym
- rel-(2R,3S)-2,3-Oxiranedicarboxylic acid Synonym
- cis-Epoxysuccinic acid Synonym
- 1-Oxacyclopropane-cis-2,3-dicarboxylic acid Synonym
- cis-2,3-Oxiranedicarboxylic acid Synonym
- cis-2,3-Epoxysuccinic acid Synonym
- cis-Epoxysuccinate Synonym
- Epoxymaleic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.07 g/mol | CAS Common Chemistry |
| 132.071 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+ | CAS Common Chemistry |
| InChI Key | InChIKey=DCEMCPAKSGRHCN-XIXRPRMCNA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | cis-Epoxysuccinate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 87.13000000000001 Ų | RDKit |
| 87.13 Ų | RDKit | |
| 83.83 Ų | chempirical lib | |
| LogP | -1.077 | RDKit |
| Molar Refractivity | 23.932599999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 132.005873228 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 = 132.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O5.
