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Pimelic acid, dodecyl 2-isopropylphenyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, dodecyl 2-isopropylphenyl ester
SpectraBase Compound ID CGJAQfnzEIE
InChI InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-18-23-31-27(29)21-14-13-15-22-28(30)32-26-20-17-16-19-25(26)24(2)3/h16-17,19-20,24H,4-15,18,21-23H2,1-3H3
InChIKey HLPRHRLRAQSFQU-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 Ac2qlflvPiI
Name Pimelic 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/c1-4-5-6-7-8-9-10-11-12-18-23-31-27(29)21-14-13-15-22-28(30)32-26-20-17-16-19-25(26)24(2)3/h16-17,19-20,24H,4-15,18,21-23H2,1-3H3
InChIKey HLPRHRLRAQSFQU-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(CCCC(OCCCCCCCCCCCC)=O)CC(OC1=CC=CC=C1C(C)C)=O