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Molecule
(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 Mass
- 130.10 g/mol
Identifiers
CAS Registry Number
53558-93-3
SMILES
O=C1CC[C@H](C(=O)O)O1
InChI Key
QVADRSWDTZDDGR-GSVOUGTGSA-N
InChI
InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m1/s1
Names and Synonyms
- (2R)-Tetrahydro-5-Oxo-2-Furancarboxylic Acid Synonym
- 2-Furancarboxylic acid, tetrahydro-5-oxo-, (2R)- Synonym
- 2-Furancarboxylic acid, tetrahydro-5-oxo-, (R)- Synonym
- (2R)-Tetrahydro-5-oxo-2-furancarboxylic acid Synonym
- (R)-Tetrahydro-5-oxo-2-furancarboxylic acid Synonym
- (R)-(-)-5-Oxo-2-tetrahydrofurancarboxylic acid Synonym
- (R)-5-Oxo-2-tetrahydrofurancarboxylic acid Synonym
- (2R)-Tetrahydro-5-oxofuran-2-carboxylic acid Synonym
- (R)-5-Oxotetrahydrofuran-2-carboxylic acid Synonym
- (2R)-5-Oxotetrahydro-2-furancarboxylic acid Synonym
- (2R)-5-Oxooxolane-2-carboxylic acid Synonym
- 2-Furancarboxylic acid tetrahydro-5-oxo-, (2R)- 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)C1OC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVADRSWDTZDDGR-GSVOUGTGSA-N | CAS Common Chemistry |
| Melting Point | 67-70 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | (2R)-Tetrahydro-5-oxo-2-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | -0.2234000000000001 | RDKit |
| -0.2234 | RDKit | |
| Molar Refractivity | 26.74979999999999 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
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
