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Molecule
(2S)-Tetrahydro-2-Furancarboxylic Acid
CAS: 87392-07-2 · C5H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87392-07-2
- Molecular Formula
- C5H8O3
- Molecular Mass
- 116.12 g/mol
Identifiers
CAS Registry Number
87392-07-2
SMILES
O=C(O)[C@@H]1CCCO1
InChI Key
UJJLJRQIPMGXEZ-BYPYZUCNSA-N
InChI
InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
Names and Synonyms
- (2S)-Tetrahydro-2-Furancarboxylic Acid Common Name
- 2-Furancarboxylic acid, tetrahydro-, (2S)- Synonym
- (-)-Tetrahydro-2-furoic acid Synonym
- (S)-Tetrahydro-2-furoic acid Synonym
- (S)-Tetrahydro-2-furancarboxylic acid Synonym
- (S)-(-)-Tetrahydrofuran-2-carboxylic acid Synonym
- (S)-(-)-Tetrahydro-2-furoic acid Synonym
- (2S)-Oxolane-2-carboxylic acid Synonym
- (S)-Tetrahydrofuroic acid Synonym
- 2-Furancarboxylic acid tetrahydro-, (2S)- Synonym
- 2-Furancarboxylic acid, tetrahydro-, (S)- Synonym
- (2S)-Tetrahydro-2-furancarboxylic acid Synonym
- (-)-Tetrahydrofuran-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.11600000000001 g/mol | RDKit | |
| 116.116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJJLJRQIPMGXEZ-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (2S)-Tetrahydro-2-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.25 | RDKit |
| Molar Refractivity | 26.60979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 116.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O3.
