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Terephthalic acid, dodecyl 3-methylpentyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, dodecyl 3-methylpentyl ester
SpectraBase Compound ID BAY750C6xvS
InChI InChI=1S/C26H42O4/c1-4-6-7-8-9-10-11-12-13-14-20-29-25(27)23-15-17-24(18-16-23)26(28)30-21-19-22(3)5-2/h15-18,22H,4-14,19-21H2,1-3H3
InChIKey CWGVBYDZCDAWED-UHFFFAOYSA-N
Mol Weight 418.6 g/mol
Molecular Formula C26H42O4
Exact Mass 418.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AHtKuWJwgx5
Name Terephthalic acid, dodecyl 3-methylpentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-4-6-7-8-9-10-11-12-13-14-20-29-25(27)23-15-17-24(18-16-23)26(28)30-21-19-22(3)5-2/h15-18,22H,4-14,19-21H2,1-3H3
InChIKey CWGVBYDZCDAWED-UHFFFAOYSA-N
Molecular Weight 418.618 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCCCCCCC)=O)C(OCCC(CC)C)=O