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Isophthalic acid, 4-isopropylphenyl pentyl ester

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Isophthalic acid, 4-isopropylphenyl pentyl ester
SpectraBase Compound ID 8FSCIoiBvb5
InChI InChI=1S/C22H26O4/c1-4-5-6-14-25-21(23)18-8-7-9-19(15-18)22(24)26-20-12-10-17(11-13-20)16(2)3/h7-13,15-16H,4-6,14H2,1-3H3
InChIKey KDXQVXSQAPZNAQ-UHFFFAOYSA-N
Mol Weight 354.45 g/mol
Molecular Formula C22H26O4
Exact Mass 354.183109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GtcIWhqwBbZ
Name Isophthalic acid, 4-isopropylphenyl pentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.183109313 u
Formula C22H26O4
InChI InChI=1S/C22H26O4/c1-4-5-6-14-25-21(23)18-8-7-9-19(15-18)22(24)26-20-12-10-17(11-13-20)16(2)3/h7-13,15-16H,4-6,14H2,1-3H3
InChIKey KDXQVXSQAPZNAQ-UHFFFAOYSA-N
Molecular Weight 354.446 g/mol
SMILES C1(=CC=C(C=C1)OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)C(C)C