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Terephthalic acid, heptadecyl 4-methylpent-2-yl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, heptadecyl 4-methylpent-2-yl ester
SpectraBase Compound ID BHHZWWzwnTR
InChI InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34-30(32)28-20-22-29(23-21-28)31(33)35-27(4)25-26(2)3/h20-23,26-27H,5-19,24-25H2,1-4H3
InChIKey MFTJIHLKQHJVRA-UHFFFAOYSA-N
Mol Weight 488.8 g/mol
Molecular Formula C31H52O4
Exact Mass 488.38656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5SGYibVwH40
Name Terephthalic acid, heptadecyl 4-methylpent-2-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 488.386560150 u
Formula C31H52O4
InChI InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34-30(32)28-20-22-29(23-21-28)31(33)35-27(4)25-26(2)3/h20-23,26-27H,5-19,24-25H2,1-4H3
InChIKey MFTJIHLKQHJVRA-UHFFFAOYSA-N
Molecular Weight 488.753 g/mol
SMILES C1=C(C=CC(=C1)C(OCCCCCCCCCCCCCCCCC)=O)C(OC(C)CC(C)C)=O