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Sebacic acid, hexadecyl 3-methylphenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, hexadecyl 3-methylphenyl ester
SpectraBase Compound ID H2dvQHQLDPw
InChI InChI=1S/C33H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28-36-32(34)26-20-17-14-15-18-21-27-33(35)37-31-25-23-24-30(2)29-31/h23-25,29H,3-22,26-28H2,1-2H3
InChIKey TYDAYNFSVMBMQJ-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 5PW5pFOiDFS
Name Sebacic acid, hexadecyl 3-methylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 516.417860279 u
Formula C33H56O4
InChI InChI=1S/C33H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28-36-32(34)26-20-17-14-15-18-21-27-33(35)37-31-25-23-24-30(2)29-31/h23-25,29H,3-22,26-28H2,1-2H3
InChIKey TYDAYNFSVMBMQJ-UHFFFAOYSA-N
Molecular Weight 516.807 g/mol
SMILES C(CCCCCC(OC1=CC(C)=CC=C1)=O)CCC(OCCCCCCCCCCCCCCCC)=O