Butyryl trihexyl citrate

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Systematic / IUPAC Name: Trihexyl 2-(butyryloxy)-1,2,3-propanetricarboxylate

ID: Reference2945

Other Names: 1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy), trihexyl ester;
Butyryl-n-trihexylcitrate

Formula: C28H50O8

Class: Extractables/Leachables

Spectral Data

Butyryl trihexyl citrate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 238
Tandem Spectra MS1, MS2
Ionization Methods ESI; APCI
Analyzers FT
Last Modification 7/29/2015 6:50:40 AM
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Identificators

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
InChI Key GWVUTNGDMGTPFE-UHFFFAOYSA-N
Canonical SMILES CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC
CAS 82469792
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Other Names 1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy), trihexyl ester;
Butyryl-n-trihexylcitrate

In Other Databases

ChEMBL CHEMBL3185537
ChemSpider 118086
PubChem 133914
ChemIDPlus 082469792