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Terephthalic acid, dodecyl 2-ethylhexyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, dodecyl 2-ethylhexyl ester
SpectraBase Compound ID zzsJPQiVWU
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-22-31-27(29)25-18-20-26(21-19-25)28(30)32-23-24(6-3)17-8-5-2/h18-21,24H,4-17,22-23H2,1-3H3
InChIKey XEEAJZRQNMEGKH-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7Qz2u95CwF1
Name Terephthalic acid, dodecyl 2-ethylhexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-22-31-27(29)25-18-20-26(21-19-25)28(30)32-23-24(6-3)17-8-5-2/h18-21,24H,4-17,22-23H2,1-3H3
InChIKey XEEAJZRQNMEGKH-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(CCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCC(CCCC)CC)CCCCCC