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3-Buten-2-one, 4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.0(2,4)]oct-4-yl)-, [1.alpha.,2.alpha.,4.alpha.(Z),7.alpha.]-
SpectraBase Compound ID 4ddnLIAsIYf
InChI InChI=1S/C13H18O3/c1-8(14)5-6-13-11(2,3)7-9-10(15-9)12(13,4)16-13/h5-6,9-10H,7H2,1-4H3/b6-5-/t9-,10-,12-,13+/m1/s1
InChIKey ZGWSSHRVWQKPGF-RNPWVLGZSA-N
Mol Weight 222.28 g/mol
Molecular Formula C13H18O3
Exact Mass 222.125594 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BzPm04Ta98p
Name 3-Buten-2-one, 4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.0(2,4)]oct-4-yl)-, [1.alpha.,2.alpha.,4.alpha.(Z),7.alpha.]-
CAS Registry Number 80183-57-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H18O3
InChI InChI=1S/C13H18O3/c1-8(14)5-6-13-11(2,3)7-9-10(15-9)12(13,4)16-13/h5-6,9-10H,7H2,1-4H3/b6-5-/t9-,10-,12-,13+/m1/s1
InChIKey ZGWSSHRVWQKPGF-RNPWVLGZSA-N
Molecular Weight 222.284 g/mol
SMILES [C@]12([C@@](C(C)(C)C[C@@]3([C@]2(O3)[H])[H])(\C=C/C(=O)C)O1)C
SPLASH splash10-00di-3910000000-0fddadb931ef832466ff
Source of Spectrum H-64-1773-0
Synonyms (3Z)-4-[(1R,2R,4S,7R)-2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.0(2,4)]oct-4-yl]-3-buten-2-one (Z,1'R*,2'*,3'*,4'*)-4-(1',2':3',4'-diepoxy-2',6',6'-trimethyl-1'-cyclohexyl)-3-buten-2-one 3,8-Dioxatricyclo[5.1.0.0(2,4)]octane, 3-buten-2-one deriv.
Wiley ID 1222552