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(S)-3-Hydroxy-Γ-Butyrolactone
CAS: 7331-52-4 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7331-52-4
Molecular Formula:
C4H6O3
Molecular Weight:
102.089 g/mol
Names and Synonyms:
(S)-3-Hydroxy-Γ-Butyrolactone
2(3H)-Furanone, dihydro-4-hydroxy-, (4S)-
Butyric acid, 3,4-dihydroxy-, γ-lactone, D-glycero-
2(3H)-Furanone, dihydro-4-hydroxy-, (S)-
(4S)-Dihydro-4-hydroxy-2(3H)-furanone
(S)-3-Hydroxybutyrolactone
(3S)-Hydroxy-γ-butyrolactone
(S)-3-Hydroxy-γ-butyrolactone
(S)-β-Hydroxy-γ-butyrolactone
(S)-(-)-β-Hydroxy-γ-butyrolactone
3S-Hydroxy butyrolactone
(4S)-4-Hydroxyoxolan-2-one
Identifiers:
SMILES:
O=C1C[C@H](O)CO1
InChI:
InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2/t3-/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.089 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7058 | RDKit |
| molecular_mass | 102.09 g/mol | Legacy Database |
| cas-boiling-point | 140 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCC(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=FUDDLSHBRSNCBV-VKHMYHEASA-N None | Legacy Database |
| cas-name | (S)-3-Hydroxy-γ-butyrolactone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.582799999999995 | RDKit |
