1,2-Oxathiolane, 3-methyl-, 2,2-dioxide

HCID 70716CAS 1121-03-5

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Basic information

Standard SMILES: CC1CCOS1(=O)=O
InChIKey: VWEYDBUEGDKEHC-UHFFFAOYSA-N
Molecular formula: C4H8O3S
Average molar mass: 136.17 g/mol
Monoisotopic mass: 136.01941512

Names & identifiers

Preferred name: 1,2-Oxathiolane, 3-methyl-, 2,2-dioxide
IUPAC: 3-methyloxathiolane 2,2-dioxide
English name: 2,4-Butanesultone
Molecular formula: C4H8O3S
Molecular weight: 136.17

Names & synonyms

2,4-Butanesultone3-Methyl-1,2-oxathiolane 2,2-dioxide4-Hydroxy-2-butanesulfonic acid gamma-sultone1,2-Oxathiolane, 3-methyl-, 2,2-dioxideBRN 0110592EINECS 214-325-2DTXSID008836532-Butanesulfonic acid, 4-hydroxy-, gamma-sultone4-19-00-00041 (Beilstein Handbook Reference)RefChem:72119DTXCID0010231602-Butanesulfonic acid, 4-hydroxy-, gamma-sultone (7CI)

Show more names

2,4-Butanesultone >1-Methyl-1,3-propanesultone3-Methyl-1,2-oxathiolan-2,2-dioxid1,2-oxathiolane,3-methyl-,2,2-dioxide1,2-Oxathiolane, methyl-, 2,2-dioxide4-Hydroxy-2-butanesulfonic acid γ-sultone4-hydroxy-2-butanesulfonicacigamma-sultone

214-325-21121-03-53-methyloxathiolane 2,2-dioxide2,4-butane sultone3-Methyl-1,2-oxathiolane2,2-dioxideMFCD019416393-Methyl-1,2?6-oxathiolane-2,2-dione; 3-Methyloxathiolane 2,2-dioxide;2,4-Butansulton

Database identifiers

CAS: 1121-03-5
PubChem CID: 70716
DTXSID: DTXSID00883653
EC Number: 214-325-2
Nikkaji: J52.330E

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 164

Physicochemical properties

Melting point: -14 °C · -14 °C
Boiling point: 150 °C/12mmHg · 150°C/12mmHg(lit.)
Density: 1.31 g/cm3 · 1.31 g/cm3(Temp: 18 °C)
refractive index: 1.454 · 1.4540-1.4570
Flash point: 93 °C · 93°C(lit.)
storage temp.: 0 · 0-10°C
solubility: DMSO (Soluble), Methanol (Slightly)
form: Oil
color: Colourless
InChI: InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3
InChIKey: VWEYDBUEGDKEHC-UHFFFAOYSA-N
SMILES: O1CCC(C)S1(=O)=O
CAS DataBase Reference: 1121 · 1121-03-5
EPA Substance Registry System: 1 · 1,2-Oxathiolane, 3-methyl-, 2,2-dioxide (1121-03-5)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P403+P235-P501
RIDADR: 2810 · 2810
RTECS: 5480000 · RP5480000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III