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Isophthalic acid, pentadecyl 1-propylbutyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, pentadecyl 1-propylbutyl ester
SpectraBase Compound ID 4wIKnuFAxKJ
InChI InChI=1S/C30H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-24-33-29(31)26-22-19-23-27(25-26)30(32)34-28(20-5-2)21-6-3/h19,22-23,25,28H,4-18,20-21,24H2,1-3H3
InChIKey IROXYTIINQUKNI-UHFFFAOYSA-N
Mol Weight 474.7 g/mol
Molecular Formula C30H50O4
Exact Mass 474.37091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DDO8IgTGtca
Name Isophthalic acid, pentadecyl 1-propylbutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 474.370910086 u
Formula C30H50O4
InChI InChI=1S/C30H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-24-33-29(31)26-22-19-23-27(25-26)30(32)34-28(20-5-2)21-6-3/h19,22-23,25,28H,4-18,20-21,24H2,1-3H3
InChIKey IROXYTIINQUKNI-UHFFFAOYSA-N
Molecular Weight 474.726 g/mol
SMILES C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCCC)C(OC(CCC)CCC)=O