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Phthalic acid, hexadecyl hex-3-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, hexadecyl hex-3-yl ester
SpectraBase Compound ID LYj3Y3dBMjB
InChI InChI=1S/C30H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26(6-3)22-5-2/h19-20,23-24,26H,4-18,21-22,25H2,1-3H3
InChIKey USUAZRLFRSBOOZ-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 1WhWzGgZBhE
Name Phthalic acid, hexadecyl hex-3-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/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26(6-3)22-5-2/h19-20,23-24,26H,4-18,21-22,25H2,1-3H3
InChIKey USUAZRLFRSBOOZ-UHFFFAOYSA-N
Molecular Weight 474.726 g/mol
SMILES C1=CC=CC(=C1C(OC(CC)CCC)=O)C(OCCCCCCCCCCCCCCCC)=O