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Retronecine, bis(2-methylcrotonate)

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Retronecine, bis(2-methylcrotonate)
SpectraBase Compound ID 5TpUEEwNcLw
InChI InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16-/m1/s1
InChIKey HMXNAWUWVBSLJC-CSEAUEQQSA-N
Mol Weight 319.4 g/mol
Molecular Formula C18H25NO4
Exact Mass 319.178358 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 90MZ3TxWCp4
Name Retronecine, bis(2-methylcrotonate)
Comments Computed using HOSE algorithm
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Exact Mass 319.178358285 u
Formula C18H25NO4
InChI InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16-/m1/s1
InChIKey HMXNAWUWVBSLJC-CSEAUEQQSA-N
Molecular Weight 319.401 g/mol
SMILES [C@]1([C@]2(C(=CCN2CC1)COC(\C(=C\C)C)=O)[H])(OC(\C(=C\C)C)=O)[H]