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Isophthalic acid, dodecyl 1-propylbutyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, dodecyl 1-propylbutyl ester
SpectraBase Compound ID H90NHd5AEWy
InChI InChI=1S/C27H44O4/c1-4-7-8-9-10-11-12-13-14-15-21-30-26(28)23-19-16-20-24(22-23)27(29)31-25(17-5-2)18-6-3/h16,19-20,22,25H,4-15,17-18,21H2,1-3H3
InChIKey SFHPZLLDWSMLHF-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 5cvZ5GHscNC
Name Isophthalic acid, dodecyl 1-propylbutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-4-7-8-9-10-11-12-13-14-15-21-30-26(28)23-19-16-20-24(22-23)27(29)31-25(17-5-2)18-6-3/h16,19-20,22,25H,4-15,17-18,21H2,1-3H3
InChIKey SFHPZLLDWSMLHF-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCC)C(OC(CCC)CCC)=O