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Isophthalic acid, hexadecyl 4-methylpent-2-yl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexadecyl 4-methylpent-2-yl ester
SpectraBase Compound ID ByGyIuxEsho
InChI InChI=1S/C30H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-29(31)27-20-19-21-28(24-27)30(32)34-26(4)23-25(2)3/h19-21,24-26H,5-18,22-23H2,1-4H3
InChIKey ZHDORUBQAQSLCT-UHFFFAOYSA-N
Mol Weight 474.7 g/mol
Molecular Formula C30H50O4
Exact Mass 474.37091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9kUCRX8NrjT
Name Isophthalic acid, hexadecyl 4-methylpent-2-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 474.370910086 u
Formula C30H50O4
InChI InChI=1S/C30H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-29(31)27-20-19-21-28(24-27)30(32)34-26(4)23-25(2)3/h19-21,24-26H,5-18,22-23H2,1-4H3
InChIKey ZHDORUBQAQSLCT-UHFFFAOYSA-N
Molecular Weight 474.726 g/mol
SMILES C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCCCC)C(OC(CC(C)C)C)=O