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Terephthalic acid, hexadecyl 3-methylbutyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, hexadecyl 3-methylbutyl ester
SpectraBase Compound ID 1eWgEoDF0AQ
InChI InChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-32-28(30)26-18-20-27(21-19-26)29(31)33-24-22-25(2)3/h18-21,25H,4-17,22-24H2,1-3H3
InChIKey YJUNAITXUBODCW-UHFFFAOYSA-N
Mol Weight 460.7 g/mol
Molecular Formula C29H48O4
Exact Mass 460.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HRFb5BkRXVS
Name Terephthalic acid, hexadecyl 3-methylbutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 460.355260022 u
Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-32-28(30)26-18-20-27(21-19-26)29(31)33-24-22-25(2)3/h18-21,25H,4-17,22-24H2,1-3H3
InChIKey YJUNAITXUBODCW-UHFFFAOYSA-N
Molecular Weight 460.699 g/mol
SMILES C1=C(C=CC(=C1)C(OCCC(C)C)=O)C(OCCCCCCCCCCCCCCCC)=O