chempirical

Butyryl trihexyl citrate

C28H50O8CAS 82469-79-2514.70 g/mol

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Ester

Properties

Molecular formula
C28H50O8
Molar mass
514.70 g/mol
Exact mass
514.3506 Da
logP
6.22Crippen estimate
Polar surface area
105.2 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
23

Identifiers

CAS number
82469-79-2
SMILES
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC
InChIKey
GWVUTNGDMGTPFE-UHFFFAOYSA-N
InChI
InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3

Weigh it out

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

Names and synonyms

6 names
  • 1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy)-, 1,2,3-trihexyl ester
  • 1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy)-, trihexyl ester
  • Citroflex B 6
  • Trihexyl citrate butyrate
  • Trihexyl butyrylcitrate
  • Butyryl tri-n-hexyl citrate

Work with Butyryl trihexyl citrate

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

Acetyltributylcitrate77-90-764 % similar Hexyl butyrate2639-63-664 % similar Heptyl butyrate5870-93-964 % similar Pentyl butyrate540-18-161 % similar Dioctyl adipate123-79-555 % similar Decyl decanoate1654-86-055 % similar Dioctyl decanedioate2432-87-355 % similar Stearyl stearate2778-96-355 % similar

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

Elsewhere

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