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Sebacic acid, isohexyl tetradec-2-enyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl tetradec-2-enyl ester
SpectraBase Compound ID B9knp64gOVK
InChI InChI=1S/C30H56O4/c1-4-5-6-7-8-9-10-11-12-15-18-21-26-33-29(31)24-19-16-13-14-17-20-25-30(32)34-27-22-23-28(2)3/h18,21,28H,4-17,19-20,22-27H2,1-3H3/b21-18+
InChIKey KNCAOWIMRHRIGN-DYTRJAOYSA-N
Mol Weight 480.8 g/mol
Molecular Formula C30H56O4
Exact Mass 480.41786 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BK4Gp1SQSJH
Name Sebacic acid, isohexyl tetradec-2-enyl ester
Comments Computed using HOSE algorithm
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Exact Mass 480.417860279 u
Formula C30H56O4
InChI InChI=1S/C30H56O4/c1-4-5-6-7-8-9-10-11-12-15-18-21-26-33-29(31)24-19-16-13-14-17-20-25-30(32)34-27-22-23-28(2)3/h18,21,28H,4-17,19-20,22-27H2,1-3H3/b21-18+
InChIKey KNCAOWIMRHRIGN-DYTRJAOYSA-N
Molecular Weight 480.774 g/mol
SMILES C(CCCCCC(OC\C=C\CCCCCCCCCCC)=O)CCC(OCCCC(C)C)=O