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Terephthalic acid, 2-chloropropyl hexadecyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, 2-chloropropyl hexadecyl ester
SpectraBase Compound ID 8qqqyQO6Vxp
InChI InChI=1S/C27H43ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-26(29)24-17-19-25(20-18-24)27(30)32-22-23(2)28/h17-20,23H,3-16,21-22H2,1-2H3
InChIKey OJPGGBHGOSPFPB-UHFFFAOYSA-N
Mol Weight 467.1 g/mol
Molecular Formula C27H43ClO4
Exact Mass 466.284988 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BJ8kqiTC1i0
Name Terephthalic acid, 2-chloropropyl hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 466.284987561 u
Formula C27H43ClO4
InChI InChI=1S/C27H43ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-26(29)24-17-19-25(20-18-24)27(30)32-22-23(2)28/h17-20,23H,3-16,21-22H2,1-2H3
InChIKey OJPGGBHGOSPFPB-UHFFFAOYSA-N
Molecular Weight 467.090 g/mol
SMILES C1=C(C=CC(=C1)C(OCC(C)Cl)=O)C(OCCCCCCCCCCCCCCCC)=O