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Isophthalic acid, hexadecyl propyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexadecyl propyl ester
SpectraBase Compound ID IThSbB4IRs3
InChI InChI=1S/C27H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(29)25-20-18-19-24(23-25)26(28)30-21-4-2/h18-20,23H,3-17,21-22H2,1-2H3
InChIKey KYZSOMKTJMYYBO-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6n1l7AL2GR2
Name Isophthalic acid, hexadecyl propyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(29)25-20-18-19-24(23-25)26(28)30-21-4-2/h18-20,23H,3-17,21-22H2,1-2H3
InChIKey KYZSOMKTJMYYBO-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C(OC(C1=CC(=CC=C1)C(OCCCCCCCCCCCCCCCC)=O)=O)CC