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Diethylmalonic acid, 2,3-dimethylphenyl hexadecyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 2,3-dimethylphenyl hexadecyl ester
SpectraBase Compound ID DItOubUe0iW
InChI InChI=1S/C31H52O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-25-34-29(32)31(7-2,8-3)30(33)35-28-24-22-23-26(4)27(28)5/h22-24H,6-21,25H2,1-5H3
InChIKey QGESANMHSUGMMI-UHFFFAOYSA-N
Mol Weight 488.8 g/mol
Molecular Formula C31H52O4
Exact Mass 488.38656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F3aAdU3TZ85
Name Diethylmalonic acid, 2,3-dimethylphenyl hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 488.386560150 u
Formula C31H52O4
InChI InChI=1S/C31H52O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-25-34-29(32)31(7-2,8-3)30(33)35-28-24-22-23-26(4)27(28)5/h22-24H,6-21,25H2,1-5H3
InChIKey QGESANMHSUGMMI-UHFFFAOYSA-N
Molecular Weight 488.753 g/mol
SMILES C(C(C(OCCCCCCCCCCCCCCCC)=O)(C(OC1=C(C(=CC=C1)C)C)=O)CC)C