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Diethylmalonic acid, dodecyl 5-methyl-2-methoxyphenyl ester
SpectraBase Compound ID JbKcPymRSF4
InChI InChI=1S/C27H44O5/c1-6-9-10-11-12-13-14-15-16-17-20-31-25(28)27(7-2,8-3)26(29)32-24-21-22(4)18-19-23(24)30-5/h18-19,21H,6-17,20H2,1-5H3
InChIKey ZKKQHGXGDJSEFH-UHFFFAOYSA-N
Mol Weight 448.6 g/mol
Molecular Formula C27H44O5
Exact Mass 448.318875 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 67YekkUawdj
Name Diethylmalonic acid, dodecyl 5-methyl-2-methoxyphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 448.318874512 u
Formula C27H44O5
InChI InChI=1S/C27H44O5/c1-6-9-10-11-12-13-14-15-16-17-20-31-25(28)27(7-2,8-3)26(29)32-24-21-22(4)18-19-23(24)30-5/h18-19,21H,6-17,20H2,1-5H3
InChIKey ZKKQHGXGDJSEFH-UHFFFAOYSA-N
Molecular Weight 448.644 g/mol
SMILES C(C(C(OCCCCCCCCCCCC)=O)(CC)CC)(OC=1C=C(C)C=CC1OC)=O