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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 Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
19444-84-9
SMILES
O=C1OCCC1O
InChI Key
FWIBCWKHNZBDLS-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2
Names and Synonyms
- Α-Hydroxy-Γ-Butyrolactone Common Name
- 2(3H)-Furanone, dihydro-3-hydroxy- Synonym
- Butyric acid, 2,4-dihydroxy-, γ-lactone Synonym
- Dihydro-3-hydroxy-2(3H)-furanone Synonym
- α-Hydroxy-γ-butyrolactone Synonym
- 2,4-Dihydroxybutyric acid γ-lactone Synonym
- 2-Hydroxybutyrolactone Synonym
- 2,4-Dihydroxybutanoic acid γ-lactone Synonym
- 2-Hydroxy-4-butanolide Synonym
- 3-Hydroxydihydrofuran-2-one Synonym
- 3-Hydroxydihydrofuran-2(3H)-one Synonym
- 3-Hydroxyoxolan-2-one Synonym
- 2-Hydroxy-γ-butyrolactone Synonym
- 2-Oxotetrahydrofuran-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.08899999999998 g/mol | RDKit | |
| 102.089 g/mol | RDKit | |
| Canonical SMILES | O=C1OCCC1O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FWIBCWKHNZBDLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Hydroxy-γ-butyrolactone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.7058000000000002 | RDKit |
| -0.7058 | RDKit | |
| Molar Refractivity | 21.582799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 102.031694052 g/mol | RDKit |
| Boiling Point | 107-111 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Related
Related molecules
Other compounds with formula C4H6O3.
