chempirical

Trimethylolpropane tribenzoate

C27H26O6CAS 54547-34-1446.50 g/mol

Open in Covalent MOL file
OOOOOO
Ester

Properties

Molecular formula
C27H26O6
Molar mass
446.50 g/mol
Exact mass
446.1729 Da
logP
4.95Crippen estimate
Polar surface area
78.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
10

Identifiers

CAS number
54547-34-1
SMILES
CCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIKey
OWVAEQAOZDETGQ-UHFFFAOYSA-N
InChI
InChI=1S/C27H26O6/c1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, 1,3-dibenzoate
  • 1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, dibenzoate
  • 2-[(Benzoyloxy)methyl]-2-ethyl-1,3-propanediol] dibenzoate

Work with Trimethylolpropane tribenzoate

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

Pentaerythrityl tetrabenzoate4196-86-577 % similar Neopentyl glycol dibenzoate4196-89-865 % similar Ethyl benzoate93-89-061 % similar Propyl benzoate2315-68-657 % similar Butyl benzoate136-60-754 % similar Pentyl benzoate2049-96-953 % similar Di-O-benzoyldiethylene glycol120-55-851 % similar Isobutyl benzoate120-50-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook