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Cis-Epoxysuccinate
CAS: 16533-72-5 | C4H4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16533-72-5
Molecular Formula:
C4H4O5
Molecular Mass:
132.07 g/mol
Names and Synonyms:
Cis-Epoxysuccinate
2,3-Oxiranedicarboxylic acid, (2R,3S)-rel-
Succinic acid, epoxy-, cis-
2,3-Oxiranedicarboxylic acid, cis-
rel-(2R,3S)-2,3-Oxiranedicarboxylic acid
cis-Epoxysuccinic acid
1-Oxacyclopropane-cis-2,3-dicarboxylic acid
cis-2,3-Oxiranedicarboxylic acid
cis-2,3-Epoxysuccinic acid
cis-Epoxysuccinate
Epoxymaleic acid
Identifiers:
SMILES:
O=C(O)[C@H]1O[C@H]1C(=O)O
InChI:
InChI=1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
Key Properties
Melting Point
149 °C
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 | 132.07 g/mol | CAS Common Chemistry |
| 132.071 g/mol | RDKit | |
| 132.005873228 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 |
| LogP | -1.077 | RDKit |
| Molar Refractivity | 23.932599999999994 | RDKit |
