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Isophthalic acid, heptyl 2-isopropoxyphenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, heptyl 2-isopropoxyphenyl ester
SpectraBase Compound ID BoEBlCRrngj
InChI InChI=1S/C24H30O5/c1-4-5-6-7-10-16-27-23(25)19-12-11-13-20(17-19)24(26)29-22-15-9-8-14-21(22)28-18(2)3/h8-9,11-15,17-18H,4-7,10,16H2,1-3H3
InChIKey ABJNFWZFZDRXBH-UHFFFAOYSA-N
Mol Weight 398.5 g/mol
Molecular Formula C24H30O5
Exact Mass 398.209324 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7nWeL75TyDR
Name Isophthalic acid, heptyl 2-isopropoxyphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 398.209324061 u
Formula C24H30O5
InChI InChI=1S/C24H30O5/c1-4-5-6-7-10-16-27-23(25)19-12-11-13-20(17-19)24(26)29-22-15-9-8-14-21(22)28-18(2)3/h8-9,11-15,17-18H,4-7,10,16H2,1-3H3
InChIKey ABJNFWZFZDRXBH-UHFFFAOYSA-N
Molecular Weight 398.499 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCCCCC)=O)=O)=C(C=C1)OC(C)C