1,3,2-Dioxathiane, 2,2-dioxide
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Basic information
- CAS
1073-05-8- Standard SMILES
O=S1(=O)OCCCO1- InChIKey
OQYOVYWFXHQYOP-UHFFFAOYSA-N- Molecular formula
- C3H6O4S
- Average molar mass
- 138.14 g/mol
- Monoisotopic mass
- 137.99867967
Names & identifiers
- Preferred name
- 1,3,2-Dioxathiane, 2,2-dioxide
- IUPAC
- 1,3,2-dioxathiane 2,2-dioxide
- English name
- 1,3,2-Dioxathiane 2,2-dioxide
- Molecular formula
- C3H6O4S
- Molecular weight
- 138.14
Names & synonyms
1073-05-8Trimethylene sulfate1,3,2-Dioxathiane, 2,2-dioxide1,3-Propylene sulfate1,3-Propanediol, cyclic sulfateNSC 526595UNII-U6R4I8LVEF1,3-Propanediol, cyclic sulphateU6R4I8LVEFEINECS 214-022-5BRN 07747751,3-propylene sulphate
Show more names
1,3-PROPANEDIOL CYCLIC SULFATEallyl sulfate(TS)trimethylenesulfate1,3-PropylenesulfateTRIMETHYLENESULPHATE1,3-PROPYLENESULPHATE
NSC-526595TRIMETHYLENE SULPHATEDTXSID4061460PROPANO-1,3-DIYL SULFATEPROPYLENE SULFATE, 1,3-PROPANO-1,3-DIYL SULPHATEPROPYLENE SULPHATE, 1,3-3-01-00-02161 (Beilstein Handbook Reference)
Database identifiers
- CAS
1073-05-8- PubChem CID
- 70623
- DTXSID
DTXSID4061460- UNII
- U6R4I8LVEF
- EC Number
- 214-022-5
- Nikkaji
- J3.263.010C
Properties
Computed structural propertiesFilling in
- XLogP
- -0.2
- Topological polar surface area
- 61 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 58 · 58-62 °C(lit.)
- Boiling point
- 153 ℃ · 153℃ (14 Torr)
- Density
- 1.332 · 1.332 (estimate)
- vapor pressure
- 10 Pa · 10Pa at 20℃
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Store at room temperature
- solubility
- soluble in No data available
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2
- InChIKey
- OQYOVYWFXHQYOP-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H318 (11.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P203, P264+P265, P280, P305+P354+P338, P317, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 29-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27972
Hazards SummaryPossible mutagen; [MSDSonline]
Hazard Classes and CategoriesEye Dam. 1 (11.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TY4560000
- ridadr
- UN2811
- hs_code
- 2920901090
- risk_code
- 40
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-36
- hazard_class
- 6.1
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3,2-Dioxathiane, 2,2-dioxide: ACTIVE
Applications
Uses1,3,2-Dioxathiane 2,2-Dioxide is a reagent used in the synthesis of deoxy salacinols via coupling reaction.
General DescriptionBacillus sp. CCZU11-1 catalyzed biotransformation of 1,3-propanediol cyclic sulfate (1,3-PDS) and its derivatives has been proposed. It can undergo biocatalyzed transformation to diols by Rhodococcus sp.
Suppliers
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Related reactions
2 records
Compound notes
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