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Methyl 3 - (4'-acetyl-2'-carboxy-phenyl)- 1.beta.,3.beta. - dimethyl - 2 - oxo - cyclohexane - carboxylate (in lactol form)

View entire compound with spectra: 1 MS (GC)

Methyl 3 - (4'-acetyl-2'-carboxy-phenyl)- 1.beta.,3.beta. - dimethyl - 2 - oxo - cyclohexane - carboxylate (in lactol form)
SpectraBase Compound ID 7UFFHSyhH2O
InChI InChI=1S/C19H22O6/c1-11(20)12-6-7-14(13(10-12)15(21)22)18(2)8-5-9-19(3,16(18)23)17(24)25-4/h6-7,10H,5,8-9H2,1-4H3,(H,21,22)/t18-,19-/m1/s1
InChIKey FKXSLXJJCRRHKT-RTBURBONSA-N
Mol Weight 346.38 g/mol
Molecular Formula C19H22O6
Exact Mass 346.141638 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3FGGCLqv3o
Name Methyl 3 - (4'-acetyl-2'-carboxy-phenyl)- 1.beta.,3.beta. - dimethyl - 2 - oxo - cyclohexane - carboxylate (in lactol form)
Alternate Name(s) 5-Acetyl-2-[(1R,3R)-3-(methoxycarbonyl)-1,3-dimethyl-2-oxocyclohexyl]benzoic acid Methyl 3-(4'-acetyl-2'-carboxyphenyl)-1.beta.,2..beta.-dimethyl-2-oxocyclohexane]-carboxylate
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Formula C19H22O6
InChI InChI=1S/C19H22O6/c1-11(20)12-6-7-14(13(10-12)15(21)22)18(2)8-5-9-19(3,16(18)23)17(24)25-4/h6-7,10H,5,8-9H2,1-4H3,(H,21,22)/t18-,19-/m1/s1
InChIKey FKXSLXJJCRRHKT-RTBURBONSA-N
Molecular Weight 346.379 g/mol
SMILES OC(c1c([C@@]2(C([C@](C(=O)OC)(CCC2)C)=O)C)ccc(C(=O)C)c1)=O
SPLASH splash10-000b-0925000000-28e157e874aad8ee7718
Source of Spectrum X2-52-92-9
Wiley ID 1602990