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Terephthalic acid, dec-4-enyl heptyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Terephthalic acid, dec-4-enyl heptyl ester
SpectraBase Compound ID 3yz1Ggtoswz
InChI InChI=1S/C25H38O4/c1-3-5-7-9-10-11-13-15-21-29-25(27)23-18-16-22(17-19-23)24(26)28-20-14-12-8-6-4-2/h10-11,16-19H,3-9,12-15,20-21H2,1-2H3/b11-10+
InChIKey CTTFTEXFDCPDMJ-ZHACJKMWSA-N
Mol Weight 402.6 g/mol
Molecular Formula C25H38O4
Exact Mass 402.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HMry2ah2lb0
Name Terephthalic acid, dec-4-enyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 402.277009700 u
Formula C25H38O4
InChI InChI=1S/C25H38O4/c1-3-5-7-9-10-11-13-15-21-29-25(27)23-18-16-22(17-19-23)24(26)28-20-14-12-8-6-4-2/h10-11,16-19H,3-9,12-15,20-21H2,1-2H3/b11-10+
InChIKey CTTFTEXFDCPDMJ-ZHACJKMWSA-N
Molecular Weight 402.575 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCC)=O)C(OCCC\C=C\CCCCC)=O