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Pentaerythritol tetraacetate

CAT: 0127-OR72541-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR72541-01Size:5 g
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CAS Number
597-71-7
Synonyms
Normosterol, Pentaerythrityl Tetraacetate
MDL Number
MFCD00026206
Purity
98%
Smiles
CC (=O) OCC (COC (=O) C) (COC (=O) C) COC (=O) C

Chemical Information

Pentaerythritol tetraacetate
CAS Number597-71-7
PubChem CID69007
IUPAC Name[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] acetate
Molecular FormulaC13H20O8
Molecular Weight304.29
XLogP-0.1
Topological Polar Surface Area105
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count21
Formal Charge0
Complexity323
SMILES
CC(=O)OCC(COC(=O)C)(COC(=O)C)COC(=O)C
InChI
InChI=1S/C13H20O8/c1-9(14)18-5-13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-8H2,1-4H3
InChIKey
OUHCZCFQVONTOC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pentaerythritol tetraacetate
CAS: 597-71-7
CID: 69007
Formula: C13H20O8
MW: 304.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.29
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass304.11581759
Monoisotopic Mass304.11581759
Topological Polar Surface Area105 Ų
Heavy Atom Count21
Formal Charge0
Complexity323
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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