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4H-1,3-Benzodioxin-4-one, 2,5-bis(1,1-dimethylethyl)hexahydro-, [2S-(2.alpha.,4a.alpha.,5.beta.,8a.beta.)]-
SpectraBase Compound ID LBN4ikccKrN
InChI InChI=1S/C16H28O3/c1-15(2,3)10-8-7-9-11-12(10)13(17)19-14(18-11)16(4,5)6/h10-12,14H,7-9H2,1-6H3/t10-,11+,12+,14+/m1/s1
InChIKey JRBMUKJWMNSNNP-UHXUPSOCSA-N
Mol Weight 268.4 g/mol
Molecular Formula C16H28O3
Exact Mass 268.203845 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5HuaLIQwscm
Name 4H-1,3-Benzodioxin-4-one, 2,5-bis(1,1-dimethylethyl)hexahydro-, [2S-(2.alpha.,4a.alpha.,5.beta.,8a.beta.)]-
CAS Registry Number 113121-94-1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H28O3
InChI InChI=1S/C16H28O3/c1-15(2,3)10-8-7-9-11-12(10)13(17)19-14(18-11)16(4,5)6/h10-12,14H,7-9H2,1-6H3/t10-,11+,12+,14+/m1/s1
InChIKey JRBMUKJWMNSNNP-UHXUPSOCSA-N
Molecular Weight 268.397 g/mol
SMILES C1([C@@]2([C@@](CCC[C@]2(C(C)(C)C)[H])([H])O[C@@](O1)(C(C)(C)C)[H])[H])=O
SPLASH splash10-069u-9700000000-49624454a0cb7c6eff58
Source of Spectrum H-72-709-14
Synonyms (2S,4aS,5R,8aS)-2,5-di(t-butyl)-perhydro-2H,4H-[1,3]benzodioxin-4-one (2S,4aS,5R,8aS)-2,5-ditert-butylhexahydro-4H-1,3-benzodioxin-4-one
Wiley ID 1272411