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(2S)-Tetrahydro-2-Furancarboxylic Acid
CAS: 87392-07-2 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87392-07-2
Molecular Formula:
C5H8O3
Molecular Weight:
116.11600000000001 g/mol
Names and Synonyms:
(2S)-Tetrahydro-2-Furancarboxylic Acid
(-)-Tetrahydrofuran-2-carboxylic acid
(2S)-Tetrahydro-2-furancarboxylic acid
2-Furancarboxylic acid, tetrahydro-, (S)-
2-Furancarboxylic acid tetrahydro-, (2S)-
(S)-Tetrahydrofuroic acid
(2S)-Oxolane-2-carboxylic acid
(S)-(-)-Tetrahydro-2-furoic acid
(S)-(-)-Tetrahydrofuran-2-carboxylic acid
(S)-Tetrahydro-2-furancarboxylic acid
(S)-Tetrahydro-2-furoic acid
(-)-Tetrahydro-2-furoic acid
2-Furancarboxylic acid, tetrahydro-, (2S)-
Identifiers:
SMILES:
O=C(O)[C@@H]1CCCO1
InChI:
InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1OCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=UJJLJRQIPMGXEZ-BYPYZUCNSA-N None | Legacy Database |
| cas-name | (2S)-Tetrahydro-2-furancarboxylic acid None | Legacy Database |
| LogP | 0.25 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.11600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.60979999999999 | RDKit |
