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Diethylmalonic acid, 2-isopropylphenyl nonyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 2-isopropylphenyl nonyl ester
SpectraBase Compound ID D4g9zwu1ptt
InChI InChI=1S/C25H40O4/c1-6-9-10-11-12-13-16-19-28-23(26)25(7-2,8-3)24(27)29-22-18-15-14-17-21(22)20(4)5/h14-15,17-18,20H,6-13,16,19H2,1-5H3
InChIKey AARWAQACZPPVQP-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 J2yMidOFIie
Name Diethylmalonic acid, 2-isopropylphenyl nonyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-6-9-10-11-12-13-16-19-28-23(26)25(7-2,8-3)24(27)29-22-18-15-14-17-21(22)20(4)5/h14-15,17-18,20H,6-13,16,19H2,1-5H3
InChIKey AARWAQACZPPVQP-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES CCC(C(OCCCCCCCCC)=O)(C(OC1=C(C=CC=C1)C(C)C)=O)CC