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Phthalic acid, heptadecyl 4-methylhept-3-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, heptadecyl 4-methylhept-3-yl ester
SpectraBase Compound ID FVykrf5vqPE
InChI InChI=1S/C33H56O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-36-32(34)29-25-21-22-26-30(29)33(35)37-31(7-3)28(4)24-6-2/h21-22,25-26,28,31H,5-20,23-24,27H2,1-4H3
InChIKey XCOMBEJEBSJORI-UHFFFAOYSA-N
Mol Weight 516.8 g/mol
Molecular Formula C33H56O4
Exact Mass 516.41786 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F7AnvTYlhTS
Name Phthalic acid, heptadecyl 4-methylhept-3-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 516.417860279 u
Formula C33H56O4
InChI InChI=1S/C33H56O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-36-32(34)29-25-21-22-26-30(29)33(35)37-31(7-3)28(4)24-6-2/h21-22,25-26,28,31H,5-20,23-24,27H2,1-4H3
InChIKey XCOMBEJEBSJORI-UHFFFAOYSA-N
Molecular Weight 516.807 g/mol
SMILES C(C1=CC=CC=C1C(OC(CC)C(C)CCC)=O)(OCCCCCCCCCCCCCCCCC)=O