CAS 86357-13-3 1,3-Propanediol, 2-((acetyloxy)methoxy)-, 1,3-diacetate (HCID 9794888)

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Basic information

CAS: 86357-13-3
Standard SMILES: CC(=O)OCOC(COC(C)=O)COC(C)=O
InChIKey: DUOPMEBLLUYTNT-UHFFFAOYSA-N
Molecular formula: C10H16O7
Average molar mass: 248.23 g/mol
Monoisotopic mass: 248.08960285

Names & identifiers

Preferred name: 1,3-Propanediol, 2-((acetyloxy)methoxy)-, 1,3-diacetate
IUPAC: [3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate
English name: 1,3-Diacetoxy-2-(acetoxymethoxy)propane
Molecular formula: C10H16O7
Molecular weight: 248.23

Names & synonyms

86357-13-3RefChem:10530051,3-Propanediol, 2-((acetyloxy)methoxy)-, 1,3-diacetate617-837-81,3-DIACETOXY-2-(ACETOXYMETHOXY)PROPANE2-(acetoxymethoxy)propane-1,3-diyl diacetateMFCD08457701C10H16O7[3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate2-acetoxymethoxy-1,3-diacetoxypropane1,3-diacetoxy-2-propoxymethyl acetate2-acetoxymethoxy-1,3-diacetoxy propane

Show more names

GanciclovirsidechainIIValacyclovir Impurity 34Triacetyl Methoxyglycerin1,3-Diacetoxy-2-(acetomethoxy)propane2-acetylMethoxy-1,3-diacetyloxypropane2-ACETOXYMETHOXY-1,3-PROPANEDIOL DIACETATE2-ACETOXYMETHOXY-1,3-PROPANEDIOL DIACEETATE

1,3-Diacetoxy-2-(acetoxymethoxy)propan1,3-Diacetate-2-[(acetyloxy)methoxy]-1,3-propanediol2-acetoxymethoxy-1,3-[3-acetoxy-2-(acetoxymethoxy)propyl] acetateSCHEMBL2466001DTXSID50430813DUOPMEBLLUYTNT-UHFFFAOYSA-N1,3-diacetoxy-2-acetoxymethoxypropane

Database identifiers

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 88.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 17
Formal charge: 0
Complexity: 256

Physicochemical properties

Boiling point: 311 °C · 311°C
Density: 1.177 · 1.177
Flash point: 134 °C · 134°C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
form: Oil
color: Clear Colourless to Light Yellow
InChI: InChI=1S/C10H16O7/c1-7(11)14-4-10(5-15-8(2)12)17-6-16-9(3)13/h10H,4-6H2,1-3H3
InChIKey: DUOPMEBLLUYTNT-UHFFFAOYSA-N
SMILES: C(OC(=O)C)C(OCOC(C)=O)COC(=O)C
CAS DataBase Reference: 86357 · 86357-13-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 305 · P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H227-H315-H319-H335
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses1,3-Diacetoxy-2-(acetoxymethoxy)propane is a compound involved in the synthesis of Ganciclovir (G235000), an antiviral nucleoside analog structurally related to Acyclovir (A192400).