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Terephthalic acid, dodecyl 5-methylhex-2-yl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, dodecyl 5-methylhex-2-yl ester
SpectraBase Compound ID AXMxdnlshYL
InChI InChI=1S/C27H44O4/c1-5-6-7-8-9-10-11-12-13-14-21-30-26(28)24-17-19-25(20-18-24)27(29)31-23(4)16-15-22(2)3/h17-20,22-23H,5-16,21H2,1-4H3
InChIKey NSSNDIXCGZMWLQ-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3dXIYYQe3C9
Name Terephthalic acid, dodecyl 5-methylhex-2-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-5-6-7-8-9-10-11-12-13-14-21-30-26(28)24-17-19-25(20-18-24)27(29)31-23(4)16-15-22(2)3/h17-20,22-23H,5-16,21H2,1-4H3
InChIKey NSSNDIXCGZMWLQ-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C1=CC(=CC=C1C(OC(CCC(C)C)C)=O)C(OCCCCCCCCCCCC)=O