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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 Weight:
136.172 g/mol
Names and Synonyms:
1,4-Butane Sultone
1,4-Butane sultone
δ-Valerosultone
1-Butanesulfonic acid, 4-hydroxy-, δ-sultone
1,4-Butyl sultone
NSC 71999
δ-Butane sultone
1,2-Oxathiane, 2,2-dioxide
Butane sultone
1,2λ6-Oxathiane-2,2-dione
1,4-Butylene sulfone
Identifiers:
SMILES:
O=S1(=O)CCCCO1
InChI:
InChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 136.172 g/mol | RDKit |
| Exact | Exact Molecular Weight | 136.019415116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| Physical Properties | LogP | 0.12660000000000005 | RDKit |
| molecular_mass | 136.17 g/mol | Legacy Database | |
| density | 1.34 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/1,4-Butane_sultone | Legacy Database | |
| cas-boiling-point | 152-153 °C @ Press: 16 Torr | Legacy Database | |
| cas-canonical-smile | O=S1(=O)OCCCC1 | Legacy Database | |
| cas-density | 1.336 g/cm3 @ Temp: 18 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=MHYFEEDKONKGEB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 14.5 °C | Legacy Database | |
| cas-name | Butane sultone | Legacy Database | |
| wikipedia-name | 1,4-Butane sultone | Legacy Database | |
| Molar | Molar Refractivity | 28.972799999999992 | RDKit |
