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Diethylmalonic acid, 3-ethylphenyl tridecyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 3-ethylphenyl tridecyl ester
SpectraBase Compound ID 2xKoRfXPJQK
InChI InChI=1S/C28H46O4/c1-5-9-10-11-12-13-14-15-16-17-18-22-31-26(29)28(7-3,8-4)27(30)32-25-21-19-20-24(6-2)23-25/h19-21,23H,5-18,22H2,1-4H3
InChIKey LRZZKHHFASFXAB-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 LEsWzt1JIXo
Name Diethylmalonic acid, 3-ethylphenyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-5-9-10-11-12-13-14-15-16-17-18-22-31-26(29)28(7-3,8-4)27(30)32-25-21-19-20-24(6-2)23-25/h19-21,23H,5-18,22H2,1-4H3
InChIKey LRZZKHHFASFXAB-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES CCC1=CC=CC(=C1)OC(C(C(OCCCCCCCCCCCCC)=O)(CC)CC)=O