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Dimethylmalonic acid, heptadecyl 3-phenylpropyl ester

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Dimethylmalonic acid, heptadecyl 3-phenylpropyl ester
SpectraBase Compound ID F3xnw6BCKcl
InChI InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-34-29(32)31(2,3)30(33)35-27-22-25-28-23-19-18-20-24-28/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3
InChIKey XVWYNLMXRBAEBY-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 1FA47kH5luS
Name Dimethylmalonic acid, heptadecyl 3-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 488.386560150 u
Formula C31H52O4
InChI InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-34-29(32)31(2,3)30(33)35-27-22-25-28-23-19-18-20-24-28/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3
InChIKey XVWYNLMXRBAEBY-UHFFFAOYSA-N
Molecular Weight 488.753 g/mol
SMILES CCCCCCCCCCCCCCCCCOC(C(C(=O)OCCCC1=CC=CC=C1)(C)C)=O