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1,4-Butane Sultone
CAS: 1633-83-6 | C4H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1633-83-6
Molecular Formula:
C4H8O3S
Molecular Mass:
136.17 g/mol
Names and Synonyms:
1,4-Butane Sultone
1,2-Oxathiane, 2,2-dioxide
1-Butanesulfonic acid, 4-hydroxy-, δ-sultone
δ-Valerosultone
1,4-Butane sultone
Butane sultone
δ-Butane sultone
NSC 71999
1,4-Butyl sultone
1,4-Butylene sulfone
1,2λ6-Oxathiane-2,2-dione
Identifiers:
SMILES:
O=S1(=O)CCCCO1
InChI:
InChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2
Key Properties
Boiling Point
152-153 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
14.5 °C
CAS Common Chemistry
Density
1.34 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 | 1.34 g/cm³ | CAS Common Chemistry |
| 1.336 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Butane_sultone | CAS Common Chemistry |
| Boiling Point | 152-153 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MHYFEEDKONKGEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.5 °C | CAS Common Chemistry |
| Name | Butane sultone | CAS Common Chemistry |
| 1,4-Butane sultone | 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 | 0.12660000000000005 | RDKit |
| Molar Refractivity | 28.972799999999992 | RDKit |
