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Α-Hydroxy-Γ-Butyrolactone
CAS: 19444-84-9 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19444-84-9
Molecular Formula:
C4H6O3
Molecular Weight:
102.08899999999998 g/mol
Names and Synonyms:
Α-Hydroxy-Γ-Butyrolactone
2-Oxotetrahydrofuran-3-ol
2-Hydroxy-γ-butyrolactone
3-Hydroxyoxolan-2-one
3-Hydroxydihydrofuran-2(3H)-one
3-Hydroxydihydrofuran-2-one
2-Hydroxy-4-butanolide
2,4-Dihydroxybutanoic acid γ-lactone
2-Hydroxybutyrolactone
2,4-Dihydroxybutyric acid γ-lactone
α-Hydroxy-γ-butyrolactone
Dihydro-3-hydroxy-2(3H)-furanone
Butyric acid, 2,4-dihydroxy-, γ-lactone
2(3H)-Furanone, dihydro-3-hydroxy-
Identifiers:
SMILES:
O=C1OCCC1O
InChI:
InChI=1S/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2
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 | 102.09 g/mol | Legacy Database |
| cas-boiling-point | 107-111 °C @ Press: 6 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCCC1O None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FWIBCWKHNZBDLS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | α-Hydroxy-γ-butyrolactone None | Legacy Database |
| LogP | -0.7058000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.08899999999998 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.582799999999995 | RDKit |
