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Phthalic acid, 4-methylpent-2-yl undecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Phthalic acid, 4-methylpent-2-yl undecyl ester
SpectraBase Compound ID KmwsRwndyaS
InChI InChI=1S/C25H40O4/c1-5-6-7-8-9-10-11-12-15-18-28-24(26)22-16-13-14-17-23(22)25(27)29-21(4)19-20(2)3/h13-14,16-17,20-21H,5-12,15,18-19H2,1-4H3
InChIKey NJCHTCQRCHJVHX-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8iCkD1Cjg7r
Name Phthalic acid, 4-methylpent-2-yl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-5-6-7-8-9-10-11-12-15-18-28-24(26)22-16-13-14-17-23(22)25(27)29-21(4)19-20(2)3/h13-14,16-17,20-21H,5-12,15,18-19H2,1-4H3
InChIKey NJCHTCQRCHJVHX-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1=CC=CC(=C1C(OCCCCCCCCCCC)=O)C(OC(C)CC(C)C)=O