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Isophthalic acid, 3,4-dimethylphenyl undecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,4-dimethylphenyl undecyl ester
SpectraBase Compound ID 2gcwWa86YeB
InChI InChI=1S/C27H36O4/c1-4-5-6-7-8-9-10-11-12-18-30-26(28)23-14-13-15-24(20-23)27(29)31-25-17-16-21(2)22(3)19-25/h13-17,19-20H,4-12,18H2,1-3H3
InChIKey RXJPIBLNYBSQBM-UHFFFAOYSA-N
Mol Weight 424.6 g/mol
Molecular Formula C27H36O4
Exact Mass 424.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AN2e24PiuhS
Name Isophthalic acid, 3,4-dimethylphenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 424.261359635 u
Formula C27H36O4
InChI InChI=1S/C27H36O4/c1-4-5-6-7-8-9-10-11-12-18-30-26(28)23-14-13-15-24(20-23)27(29)31-25-17-16-21(2)22(3)19-25/h13-17,19-20H,4-12,18H2,1-3H3
InChIKey RXJPIBLNYBSQBM-UHFFFAOYSA-N
Molecular Weight 424.581 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCCCCCCCCC)=O)=O)=CC(=C1C)C