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Phthalic acid, 5-methylhex-2-yl hexadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Phthalic acid, 5-methylhex-2-yl hexadecyl ester
SpectraBase Compound ID LBRX8cPIA7U
InChI InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-34-30(32)28-21-18-19-22-29(28)31(33)35-27(4)24-23-26(2)3/h18-19,21-22,26-27H,5-17,20,23-25H2,1-4H3
InChIKey IEVNEDPWPAMAJS-UHFFFAOYSA-N
Mol Weight 488.8 g/mol
Molecular Formula C31H52O4
Exact Mass 488.38656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4ni2hXfgSTP
Name Phthalic acid, 5-methylhex-2-yl hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 488.386560150 u
Formula C31H52O4
InChI InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-34-30(32)28-21-18-19-22-29(28)31(33)35-27(4)24-23-26(2)3/h18-19,21-22,26-27H,5-17,20,23-25H2,1-4H3
InChIKey IEVNEDPWPAMAJS-UHFFFAOYSA-N
Molecular Weight 488.753 g/mol
SMILES C1=CC=CC(=C1C(OCCCCCCCCCCCCCCCC)=O)C(OC(C)CCC(C)C)=O