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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
Names and Synonyms:
2,4-Butanesultone
1,2-Oxathiolane, 3-methyl-, 2,2-dioxide
2-Butanesulfonic acid, 4-hydroxy-, γ-sultone
2,4-Butanesultone
3-Methyloxathiolane 2,2-dioxide
3-Methyl-1,2λ6-oxathiolane-2,2-dione
Identifiers:
SMILES:
CC1CCOS1(=O)=O
InChI:
InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3
Key Properties
Boiling Point
150 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-14 °C
CAS Common Chemistry
Density
1.31 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.17 g/mol | CAS Common Chemistry |
| 136.172 g/mol | RDKit | |
| 136.019415116 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 150 °C @ Press: 15 Torr | 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 |
| LogP | 0.1250000000000001 | RDKit |
| Molar Refractivity | 28.950799999999987 | RDKit |
