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Molecule
Β-Butyrolactone
CAS: 3068-88-0 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3068-88-0
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
3068-88-0
SMILES
CC1CC(=O)O1
InChI Key
GSCLMSFRWBPUSK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3
Names and Synonyms
- Β-Butyrolactone Synonym
- 2-Oxetanone, 4-methyl- Synonym
- Butyric acid, 3-hydroxy-, β-lactone Synonym
- Butyric acid, β-hydroxy-, lactone Synonym
- 4-Methyl-2-oxetanone Synonym
- β-Butyrolactone Synonym
- 3-Hydroxybutyric acid lactone Synonym
- Butanoic acid, 3-hydroxy-, β-lactone Synonym
- β-Methylpropiolactone Synonym
- β-Methyl-β-propiolactone Synonym
- (±)-β-Butyrolactone Synonym
- (RS)-β-Butyrolactone Synonym
- DL-β-Butyrolactone Synonym
- (±)-β-Methylpropiolactone Synonym
- rac-β-Butyrolactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.044 g/cm3 @ 15.630 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%92-Butyrolactone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSCLMSFRWBPUSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Butyrolactone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.3218 | RDKit |
| Molar Refractivity | 20.170999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
| Boiling Point | 56-58 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 86.09 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
