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Isophthalic acid, 3-methylbutyl pentadecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3-methylbutyl pentadecyl ester
SpectraBase Compound ID 2vnlbniP17b
InChI InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-27(29)25-18-17-19-26(23-25)28(30)32-22-20-24(2)3/h17-19,23-24H,4-16,20-22H2,1-3H3
InChIKey ZJXCOBBTRFKDCO-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9JjZMpkC91o
Name Isophthalic acid, 3-methylbutyl pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-27(29)25-18-17-19-26(23-25)28(30)32-22-20-24(2)3/h17-19,23-24H,4-16,20-22H2,1-3H3
InChIKey ZJXCOBBTRFKDCO-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C1(=CC=CC(=C1)C(OCCC(C)C)=O)C(=O)OCCCCCCCCCCCCCCC