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Pentaerythritol tetrabenzoate

CAT: 0024-sc-253244Size: 1 KgDry Ice: NoHazardous: No
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CAS Number
4196-86-5

Chemical Information

Pentaerythrityl Tetrabenzoate

2,2-bis((benzoyloxy)methyl)dibenzoate-1,3-propanediol is a cream-colored solid. (NTP, 1992)

CAS Number4196-86-5
PubChem CID20167
IUPAC Name[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
Molecular FormulaC33H28O8
Molecular Weight552.6
XLogP6.5
Topological Polar Surface Area105
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count41
Formal Charge0
Complexity704
SMILES
C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)(COC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4
InChI
InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKey
MINJAOUGXYRTEI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pentaerythrityl Tetrabenzoate
CAS: 4196-86-5
CID: 20167
Formula: C33H28O8
MW: 552.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.6
XLogP36.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass552.17841785
Monoisotopic Mass552.17841785
Topological Polar Surface Area105 Ų
Heavy Atom Count41
Formal Charge0
Complexity704
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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