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Sebacic acid, isohexyl 4-phenoxybenzyl ester

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Sebacic acid, isohexyl 4-phenoxybenzyl ester
SpectraBase Compound ID 6HZWrTCoJQL
InChI InChI=1S/C29H40O5/c1-24(2)13-12-22-32-28(30)16-10-5-3-4-6-11-17-29(31)33-23-25-18-20-27(21-19-25)34-26-14-8-7-9-15-26/h7-9,14-15,18-21,24H,3-6,10-13,16-17,22-23H2,1-2H3
InChIKey MGTJTGCZNZETIS-UHFFFAOYSA-N
Mol Weight 468.6 g/mol
Molecular Formula C29H40O5
Exact Mass 468.287574 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9qJPiCS84Fk
Name Sebacic acid, isohexyl 4-phenoxybenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 468.287574383 u
Formula C29H40O5
InChI InChI=1S/C29H40O5/c1-24(2)13-12-22-32-28(30)16-10-5-3-4-6-11-17-29(31)33-23-25-18-20-27(21-19-25)34-26-14-8-7-9-15-26/h7-9,14-15,18-21,24H,3-6,10-13,16-17,22-23H2,1-2H3
InChIKey MGTJTGCZNZETIS-UHFFFAOYSA-N
Molecular Weight 468.634 g/mol
SMILES C(C(OCC1=CC=C(C=C1)OC1=CC=CC=C1)=O)CCCCCCCC(OCCCC(C)C)=O