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Dimethylmalonic acid, dodecyl 2-phenethyl ester

View entire compound with spectra: 1 NMR

Dimethylmalonic acid, dodecyl 2-phenethyl ester
SpectraBase Compound ID 1bkuNKKOE1V
InChI InChI=1S/C25H40O4/c1-4-5-6-7-8-9-10-11-12-16-20-28-23(26)25(2,3)24(27)29-21-19-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3
InChIKey ZBUGMUSZHOLBNP-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 2ahzHRrDP1T
Name Dimethylmalonic acid, dodecyl 2-phenethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-5-6-7-8-9-10-11-12-16-20-28-23(26)25(2,3)24(27)29-21-19-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3
InChIKey ZBUGMUSZHOLBNP-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1=CC=CC(=C1)CCOC(=O)C(C)(C)C(OCCCCCCCCCCCC)=O