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(2R)-Tetrahydro-5-Oxo-2-Furancarboxylic Acid
CAS: 53558-93-3 | C5H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53558-93-3
Molecular Formula:
C5H6O4
Molecular Weight:
130.099 g/mol
Names and Synonyms:
(2R)-Tetrahydro-5-Oxo-2-Furancarboxylic Acid
2-Furancarboxylic acid, tetrahydro-5-oxo-, (2R)-
2-Furancarboxylic acid, tetrahydro-5-oxo-, (R)-
(2R)-Tetrahydro-5-oxo-2-furancarboxylic acid
(R)-Tetrahydro-5-oxo-2-furancarboxylic acid
(R)-(-)-5-Oxo-2-tetrahydrofurancarboxylic acid
(R)-5-Oxo-2-tetrahydrofurancarboxylic acid
(2R)-Tetrahydro-5-oxofuran-2-carboxylic acid
(R)-5-Oxotetrahydrofuran-2-carboxylic acid
(2R)-5-Oxotetrahydro-2-furancarboxylic acid
(2R)-5-Oxooxolane-2-carboxylic acid
2-Furancarboxylic acid tetrahydro-5-oxo-, (2R)-
Identifiers:
SMILES:
O=C1CC[C@H](C(=O)O)O1
InChI:
InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m1/s1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.099 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.026608672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2234000000000001 | RDKit |
| molecular_mass | 130.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1OC(=O)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=QVADRSWDTZDDGR-GSVOUGTGSA-N None | Legacy Database |
| cas-melting-point | 67-70 °C @ Solvent: Chloroform None | Legacy Database |
| cas-name | (2R)-Tetrahydro-5-oxo-2-furancarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.74979999999999 | RDKit |
