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Pimelic acid, dodecyl 1-phenylpropyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, dodecyl 1-phenylpropyl ester
SpectraBase Compound ID AyaK2rxWsNh
InChI InChI=1S/C28H46O4/c1-3-5-6-7-8-9-10-11-12-19-24-31-27(29)22-17-14-18-23-28(30)32-26(4-2)25-20-15-13-16-21-25/h13,15-16,20-21,26H,3-12,14,17-19,22-24H2,1-2H3
InChIKey VDYXTWXSZJCDDY-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 5X9DxbFdXwI
Name Pimelic acid, dodecyl 1-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-3-5-6-7-8-9-10-11-12-19-24-31-27(29)22-17-14-18-23-28(30)32-26(4-2)25-20-15-13-16-21-25/h13,15-16,20-21,26H,3-12,14,17-19,22-24H2,1-2H3
InChIKey VDYXTWXSZJCDDY-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(CCCC(OCCCCCCCCCCCC)=O)CC(OC(CC)C1=CC=CC=C1)=O