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Isophthalic acid, 3,3-dimethylbut-2-yl hexadecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,3-dimethylbut-2-yl hexadecyl ester
SpectraBase Compound ID GSd7stJuJ5b
InChI InChI=1S/C30H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-28(31)26-21-20-22-27(24-26)29(32)34-25(2)30(3,4)5/h20-22,24-25H,6-19,23H2,1-5H3
InChIKey BVKKSXAFKWXPHY-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 97bw0s5UhHt
Name Isophthalic acid, 3,3-dimethylbut-2-yl hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 474.370910086 u
Formula C30H50O4
InChI InChI=1S/C30H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-28(31)26-21-20-22-27(24-26)29(32)34-25(2)30(3,4)5/h20-22,24-25H,6-19,23H2,1-5H3
InChIKey BVKKSXAFKWXPHY-UHFFFAOYSA-N
Molecular Weight 474.726 g/mol
SMILES C1(=CC=CC(=C1)C(OC(C(C)(C)C)C)=O)C(=O)OCCCCCCCCCCCCCCCC