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

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.beta.,7a.alpha.)-(.+-.)-
SpectraBase Compound ID 1TZMNblyZsj
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-/m0/s1
InChIKey MRXCQCLBJRBGIX-FXQIFTODSA-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 7AX8yb4kZPf
Name 4-Isobenzofurancarboxylic acid, 1,3,5,6,7,7a-hexahydro-1,5-dimethyl-3-oxo-, methyl ester, (1.alpha.,5.beta.,7a.alpha.)-(.+-.)-
CAS Registry Number 114185-54-5
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-/m0/s1
InChIKey MRXCQCLBJRBGIX-FXQIFTODSA-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 splash10-0159-0900000000-14f880cf4e8b7891e744
Source of Spectrum KC-1989-2030-26
Synonyms (3SR,6RS,9SR)-7-methoxycarbonyl-3,6-dimethyl-4,5,6,9-tetrahydrophthalide Methyl (1S,5S,7aR)-1,5-dimethyl-3-oxo-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-carboxylate
Wiley ID 1225007