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2,5-Di-n-hexadecyl-1,4-benzenedicarboxylic acid

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2,5-Di-n-hexadecyl-1,4-benzenedicarboxylic acid
SpectraBase Compound ID CMKBPlRZRtD
InChI InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-38(40(43)44)36(34-37(35)39(41)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)(H,43,44)
InChIKey OSWWLKWLYNJEEB-UHFFFAOYSA-N
Mol Weight 615.0 g/mol
Molecular Formula C40H70O4
Exact Mass 614.527411 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6SbasklLLgC
Name 2,5-di-N-Hexadecyl-1,4-benzenedicarboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 614.527410730 u
Formula C40H70O4
InChI InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-38(40(43)44)36(34-37(35)39(41)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)(H,43,44)
InChIKey OSWWLKWLYNJEEB-UHFFFAOYSA-N
Molecular Weight 614.996 g/mol
SMILES C=1(C(=CC(=C(C1)CCCCCCCCCCCCCCCC)C(=O)O)CCCCCCCCCCCCCCCC)C(=O)O