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Diethylmalonic acid, dodecyl 2-isopropylphenyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, dodecyl 2-isopropylphenyl ester
SpectraBase Compound ID A0LCq1iVMI3
InChI InChI=1S/C28H46O4/c1-6-9-10-11-12-13-14-15-16-19-22-31-26(29)28(7-2,8-3)27(30)32-25-21-18-17-20-24(25)23(4)5/h17-18,20-21,23H,6-16,19,22H2,1-5H3
InChIKey PCYMJGFTWOHMMX-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AWBmLAF9VPE
Name Diethylmalonic acid, dodecyl 2-isopropylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-6-9-10-11-12-13-14-15-16-19-22-31-26(29)28(7-2,8-3)27(30)32-25-21-18-17-20-24(25)23(4)5/h17-18,20-21,23H,6-16,19,22H2,1-5H3
InChIKey PCYMJGFTWOHMMX-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES CCC(C(OCCCCCCCCCCCC)=O)(C(OC1=C(C=CC=C1)C(C)C)=O)CC