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Terephthalic acid, dodecyl hept-3-yl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, dodecyl hept-3-yl ester
SpectraBase Compound ID BRtgB6SaU1t
InChI InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-16-22-30-26(28)23-18-20-24(21-19-23)27(29)31-25(6-3)17-8-5-2/h18-21,25H,4-17,22H2,1-3H3
InChIKey ZQXNCBCYBRNQAF-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 2L9Dk3sdZOR
Name Terephthalic acid, dodecyl hept-3-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-16-22-30-26(28)23-18-20-24(21-19-23)27(29)31-25(6-3)17-8-5-2/h18-21,25H,4-17,22H2,1-3H3
InChIKey ZQXNCBCYBRNQAF-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C1=C(C=CC(=C1)C(OCCCCCCCCCCCC)=O)C(OC(CC)CCCC)=O