Benzyl octyl adipate

Systematic / IUPAC Name: 6-O-Benzyl 1-O-octyl hexanedioate

ID: Reference3135

Other Names: Hexanedioic acid, 1-octyl 6-(phenylmethyl) ester;
Hexanedioic acid, octyl phenylmethyl ester

Formula: C21H32O4

Class: Extractables/Leachables

Spectral Data

Benzyl octyl adipate 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 1
No. of Spectra 232
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/20/2015 10:03:53 AM
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Identificators

InChI InChI=1S/C21H32O4/c1-2-3-4-5-6-12-17-24-20(22)15-10-11-16-21(23)25-18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3
InChI Key DECACTMEFWAFRE-UHFFFAOYSA-N
Canonical SMILES CCCCCCCCOC(=O)CCCCC(=O)OCC1=CC=CC=C1
CAS 3089552
Splash
Other Names Hexanedioic acid, 1-octyl 6-(phenylmethyl) ester;
Hexanedioic acid, octyl phenylmethyl ester

In Other Databases

ChemSpider 69003
ChemIDPlus 003089552
PubChem 76534