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Methyl 3,4-O-Isopentylidenequinate

View entire compound with spectra: 1 MS (GC)

Methyl 3,4-O-Isopentylidenequinate
SpectraBase Compound ID CO8SMuGAoCK
InChI InChI=1S/C13H22O6/c1-4-13(5-2)18-9-7-12(16,11(15)17-3)6-8(14)10(9)19-13/h8-10,14,16H,4-7H2,1-3H3/t8-,9-,10+,12-/m1/s1
InChIKey PFDCWADMQRWENV-MWGHHZFTSA-N
Mol Weight 274.31 g/mol
Molecular Formula C13H22O6
Exact Mass 274.141638 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4RdYlOgfogj
Name Methyl 3,4-O-Isopentylidenequinate
Alternate Name(s) Methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate Methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-bis(oxidanyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
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Formula C13H22O6
InChI InChI=1S/C13H22O6/c1-4-13(5-2)18-9-7-12(16,11(15)17-3)6-8(14)10(9)19-13/h8-10,14,16H,4-7H2,1-3H3/t8-,9-,10+,12-/m1/s1
InChIKey PFDCWADMQRWENV-MWGHHZFTSA-N
Molecular Weight 274.313 g/mol
SMILES O[C@]1([C@@]2(OC(O[C@@]2(C[C@](C1)(C(=O)OC)O)[H])(CC)CC)[H])[H]
SPLASH splash10-0a4j-9370000000-090c46d93ba98abefab0
Source of Spectrum KD-13-1359-6
Wiley ID 1635398