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Molecule
2,4-Butanesultone
CAS: 1121-03-5 · C4H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1121-03-5
- Molecular Formula
- C4H8O3S
- Molecular Mass
- 136.17 g/mol
Identifiers
CAS Registry Number
1121-03-5
SMILES
CC1CCOS1(=O)=O
InChI Key
VWEYDBUEGDKEHC-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3
Names and Synonyms
- 2,4-Butanesultone Synonym
- 1,2-Oxathiolane, 3-methyl-, 2,2-dioxide Synonym
- 2-Butanesulfonic acid, 4-hydroxy-, γ-sultone Synonym
- 2,4-Butanesultone Synonym
- 3-Methyloxathiolane 2,2-dioxide Synonym
- 3-Methyl-1,2λ6-oxathiolane-2,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.17 g/mol | CAS Common Chemistry |
| 136.172 g/mol | RDKit | |
| 136.165 g/mol | chempirical lib | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S1(=O)OCCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWEYDBUEGDKEHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14 °C | CAS Common Chemistry |
| Name | 2,4-Butanesultone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.1250000000000001 | RDKit |
| 0.125 | RDKit | |
| Molar Refractivity | 28.950799999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 136.019415116 g/mol | RDKit |
| Boiling Point | 150 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 136.17 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3S.
