Pentaerythrityl tetrabenzoate

C33H28O8CAS 4196-86-5552.58 g/mol

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Ester

Properties

Molecular formula
C33H28O8
Molar mass
552.58 g/mol
Exact mass
552.1784 Da
Density
1.2801 g/mL (at 30 °C)
Melting point
94.8 °C
Water solubility
< 1 g/L (18.9 °C)
logP
5.40Crippen estimate
Polar surface area
105.2 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
12

Hazards

Warning
Irritant (GHS07)

Aggregated from 565 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
4196-86-5
SMILES
O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIKey
MINJAOUGXYRTEI-UHFFFAOYSA-N
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

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Names and synonyms

6 names
  • Pentaerythritol, tetrabenzoate
  • 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, 1,3-dibenzoate
  • 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, dibenzoate
  • Benzoflex S 552
  • NSC 166502
  • [3-Benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate

Work with Pentaerythrityl tetrabenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Trimethylolpropane tribenzoate54547-34-177 % similar Neopentyl glycol dibenzoate4196-89-870 % similar Benzyl benzoate120-51-460 % similar Di-O-benzoyldiethylene glycol120-55-860 % similar Ethyl benzoate93-89-060 % similar Phenylethyl benzoate94-47-358 % similar Propyl benzoate2315-68-656 % similar 2-Bromoethyl benzoate939-54-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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