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Terephthalic acid, hexadecyl 3-hexyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, hexadecyl 3-hexyl ester
SpectraBase Compound ID 4mM2oqBeks0
InChI InChI=1S/C30H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-25-33-29(31)26-21-23-27(24-22-26)30(32)34-28(6-3)20-5-2/h21-24,28H,4-20,25H2,1-3H3
InChIKey MEQLOPZVOFFAOY-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 4gTCOXTgdeJ
Name Terephthalic acid, hexadecyl 3-hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 474.370910086 u
Formula C30H50O4
InChI InChI=1S/C30H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-25-33-29(31)26-21-23-27(24-22-26)30(32)34-28(6-3)20-5-2/h21-24,28H,4-20,25H2,1-3H3
InChIKey MEQLOPZVOFFAOY-UHFFFAOYSA-N
Molecular Weight 474.726 g/mol
SMILES C1=CC(=CC=C1C(OCCCCCCCCCCCCCCCC)=O)C(OC(CCC)CC)=O