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Isophthalic acid, 3,7-dimethyloct-6-enyl tridecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,7-dimethyloct-6-enyl tridecyl ester
SpectraBase Compound ID 1xxUJnTw0mC
InChI InChI=1S/C31H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-23-34-30(32)28-20-17-21-29(25-28)31(33)35-24-22-27(4)19-16-18-26(2)3/h17-18,20-21,25,27H,5-16,19,22-24H2,1-4H3
InChIKey LFXSFKAAERVRIU-UHFFFAOYSA-N
Mol Weight 486.7 g/mol
Molecular Formula C31H50O4
Exact Mass 486.37091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3qHAtOYz7QG
Name Isophthalic acid, 3,7-dimethyloct-6-enyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 486.370910086 u
Formula C31H50O4
InChI InChI=1S/C31H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-23-34-30(32)28-20-17-21-29(25-28)31(33)35-24-22-27(4)19-16-18-26(2)3/h17-18,20-21,25,27H,5-16,19,22-24H2,1-4H3
InChIKey LFXSFKAAERVRIU-UHFFFAOYSA-N
Molecular Weight 486.737 g/mol
SMILES C1(=CC=CC(=C1)C(OCCC(CCC=C(C)C)C)=O)C(=O)OCCCCCCCCCCCCC