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(S)-Methyl 2-((S,E)-hept-4-en-3-ylamino)-3-methylbutanoate
SpectraBase Compound ID Hcr24ASHjrg
InChI InChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-12(10(3)4)13(15)16-5/h8-12,14H,6-7H2,1-5H3/b9-8+/t11-,12-/m0/s1
InChIKey JBKRVGWKGBURSJ-OMJLJAAMSA-N
Mol Weight 227.35 g/mol
Molecular Formula C13H25NO2
Exact Mass 227.188529 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID jHOzVcnenz
Name (S)-Methyl 2-((S,E)-hept-4-en-3-ylamino)-3-methylbutanoate
Appearance Yellow oil
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Formula C13H25NO2
InChI InChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-12(10(3)4)13(15)16-5/h8-12,14H,6-7H2,1-5H3/b9-8+/t11-,12-/m0/s1
InChIKey JBKRVGWKGBURSJ-OMJLJAAMSA-N
Instrument Name Agilent 6890-5937 N
Ionization Type EI
Literature Reference DOI 10.1002/chem.202000307
Molecular Weight 227.348 g/mol
Optical Rotation [a]D20 = -114.8 (436 nm), -70.6 (546 nm), -62.6 (579 nm), -61.0 (589 nm) (c = 0.515 g/100 ml, CHCl3)
SMILES N([C@](\C=C\CC)(CC)[H])[C@](C(=O)OC)(C(C)C)[H]
SPLASH splash10-052b-7900000000-eeebebbd3e1861dd32aa
Sample Comments dr > 98:2
Source of Spectrum QE-26-SM12-(S,S)-3d
Thin-Layer Chromatography Rf = 0.25 (Silica, cHex/EtOAc, 20:1)
Wiley ID 1858595