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Isophthalic acid, neopentyl tetradecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, neopentyl tetradecyl ester
SpectraBase Compound ID uj1wPJVo1M
InChI InChI=1S/C27H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30-25(28)23-18-17-19-24(21-23)26(29)31-22-27(2,3)4/h17-19,21H,5-16,20,22H2,1-4H3
InChIKey OHJVCUNAJOREOY-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 AwE09DMcDEY
Name Isophthalic acid, neopentyl tetradecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30-25(28)23-18-17-19-24(21-23)26(29)31-22-27(2,3)4/h17-19,21H,5-16,20,22H2,1-4H3
InChIKey OHJVCUNAJOREOY-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C(C1=CC=CC(C(OCC(C)(C)C)=O)=C1)(OCCCCCCCCCCCCCC)=O