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Sebacic acid, 2-methyloct-5-yn-4-yl octyl ester
SpectraBase Compound ID tLPGiXVGSR
InChI InChI=1S/C27H48O4/c1-5-7-9-10-15-18-22-30-26(28)20-16-13-11-12-14-17-21-27(29)31-25(19-8-6-2)23-24(3)4/h24-25H,5-7,9-18,20-23H2,1-4H3
InChIKey QFVAMJVNRXCVEA-UHFFFAOYSA-N
Mol Weight 436.7 g/mol
Molecular Formula C27H48O4
Exact Mass 436.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2BR1STZyQhn
Name Sebacic acid, 2-methyloct-5-yn-4-yl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 436.355260022 u
Formula C27H48O4
InChI InChI=1S/C27H48O4/c1-5-7-9-10-15-18-22-30-26(28)20-16-13-11-12-14-17-21-27(29)31-25(19-8-6-2)23-24(3)4/h24-25H,5-7,9-18,20-23H2,1-4H3
InChIKey QFVAMJVNRXCVEA-UHFFFAOYSA-N
Molecular Weight 436.677 g/mol
SMILES C(CCC(OC(C#CCC)CC(C)C)=O)CCCCCC(OCCCCCCCC)=O