1,2-Dioxane

HCID 138570CAS 5703-46-8

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Basic information

Standard SMILES: C1CCOOC1
InChIKey: OIXUJRCCNNHWFI-UHFFFAOYSA-N
Molecular formula: C4H8O2
Average molar mass: 88.11 g/mol
Monoisotopic mass: 88.05242949

Names & identifiers

Preferred name: 1,2-Dioxane
IUPAC: dioxane
English name: 1,2-Dioxane
Molecular formula: C4H8O2
Molecular weight: 88.11

Names & synonyms

1,2-Dioxaneo-Dioxane5703-46-8DK6UQU3A2WCHEBI:48426DTXSID50205644RefChem:72004DTXCID80128135tetrahydro-o-dioxin1,2-dioxacyclohexane1,6-dioxane[1,2]Dioxane

Show more names

DIOXANEtetrahydro-o-dioxin,o-Dioxane

o-Dioxin, tetrahydro-UNII-DK6UQU3A2WSCHEMBL285SCHEMBL4013SCHEMBL145743SCHEMBL319948SCHEMBL525127SCHEMBL1010984

Database identifiers

CAS: 5703-46-8
PubChem CID: 138570
DTXSID: DTXSID50205644
ChEBI: CHEBI:48426
UNII: DK6UQU3A2W
Nikkaji: J824.303D

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 30

Physicochemical properties

Boiling point: 60.3 · 60.3±7.0 °C(Predicted)
Density: 0.995 · 0.995±0.06 g/cm3(Predicted)
Relative polarity: 0.164 · 0.164
Dielectric constant: 2.25 · 2.25
FDA 21 CFR: 175.105 · 175.105
FDA UNII: 6 UQU3A2W · DK6UQU3A2W
RIDADR: 1165 · UN 1165
HazardClass: 3 · 3
PackingGroup: II

Safety & regulation

Safety data

ridadr: UN 1165
hazard_class: 3
packing_group: II

Chemistry & industry

Applications

UsesCertain derivatives of 1,2-Dioxane (cyclic glycol acetals) are used in perfumes and flavors. Dioxane is slightly toxic in its effect upon the human Central Nervous System. It is also flammable and presents a fire hazard.