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4-Isobenzofurancarboxylic acid, 1,3,5,6,7,7a-hexahydro-1,5-dimethyl-3-oxo-, methyl ester, (1.alpha.,5.alpha.,7a.beta.)-(.+-.)-

View entire compound with spectra: 1 MS (GC)

4-Isobenzofurancarboxylic acid, 1,3,5,6,7,7a-hexahydro-1,5-dimethyl-3-oxo-, methyl ester, (1.alpha.,5.alpha.,7a.beta.)-(.+-.)-
SpectraBase Compound ID JFXEFyxtP6n
InChI InChI=1S/C12H16O4/c1-6-4-5-8-7(2)16-12(14)10(8)9(6)11(13)15-3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKey MRXCQCLBJRBGIX-GJMOJQLCSA-N
Mol Weight 224.26 g/mol
Molecular Formula C12H16O4
Exact Mass 224.104859 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5XtfZYcKJso
Name 4-Isobenzofurancarboxylic acid, 1,3,5,6,7,7a-hexahydro-1,5-dimethyl-3-oxo-, methyl ester, (1.alpha.,5.alpha.,7a.beta.)-(.+-.)-
CAS Registry Number 114185-55-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H16O4
InChI InChI=1S/C12H16O4/c1-6-4-5-8-7(2)16-12(14)10(8)9(6)11(13)15-3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKey MRXCQCLBJRBGIX-GJMOJQLCSA-N
Molecular Weight 224.256 g/mol
SMILES C=12C(O[C@]([C@]2(CC[C@](C1C(=O)OC)(C)[H])[H])(C)[H])=O
SPLASH splash10-014i-0900000000-5caafe87766dc7b24207
Source of Spectrum KC-1989-2030-27
Synonyms (3RS,6RS,9SR)-7-methoxycarbonyl-3,6-dimethyl-4,5,6,9-tetrahydrophthalide Methyl (1S,5R,7aS)-1,5-dimethyl-3-oxo-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-carboxylate
Wiley ID 1225008