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Dimethylmalonic acid, dodecyl 3-ethylphenyl ester

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Dimethylmalonic acid, dodecyl 3-ethylphenyl ester
SpectraBase Compound ID 9ZUbL6Q82mP
InChI InChI=1S/C25H40O4/c1-5-7-8-9-10-11-12-13-14-15-19-28-23(26)25(3,4)24(27)29-22-18-16-17-21(6-2)20-22/h16-18,20H,5-15,19H2,1-4H3
InChIKey APYPNHJFTGZRTE-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 FDwg2hKMi9T
Name Dimethylmalonic acid, dodecyl 3-ethylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-5-7-8-9-10-11-12-13-14-15-19-28-23(26)25(3,4)24(27)29-22-18-16-17-21(6-2)20-22/h16-18,20H,5-15,19H2,1-4H3
InChIKey APYPNHJFTGZRTE-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES CCC1=CC=CC(=C1)OC(C(C(OCCCCCCCCCCCC)=O)(C)C)=O