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Diethylmalonic acid, 2-chlorophenyl octadecyl ester
SpectraBase Compound ID HJJe5FmqKoF
InChI InChI=1S/C31H51ClO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-29(33)31(5-2,6-3)30(34)36-28-25-22-21-24-27(28)32/h21-22,24-25H,4-20,23,26H2,1-3H3
InChIKey ZQRPUCLRIFRTRS-UHFFFAOYSA-N
Mol Weight 523.2 g/mol
Molecular Formula C31H51ClO4
Exact Mass 522.347588 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID qzIitwFhao
Name Diethylmalonic acid, 2-chlorophenyl octadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 522.347587818 u
Formula C31H51ClO4
InChI InChI=1S/C31H51ClO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-29(33)31(5-2,6-3)30(34)36-28-25-22-21-24-27(28)32/h21-22,24-25H,4-20,23,26H2,1-3H3
InChIKey ZQRPUCLRIFRTRS-UHFFFAOYSA-N
Molecular Weight 523.198 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCCCCC)=O)(C(OC1=C(C=CC=C1)Cl)=O)CC