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Diethyl 3-(4-chlorobenzoyl)-4,4-dimethylcyclohexane-1,1-dicarboxylate
SpectraBase Compound ID 4GdHqNqhSWF
InChI InChI=1S/C21H27ClO5/c1-5-26-18(24)21(19(25)27-6-2)12-11-20(3,4)16(13-21)17(23)14-7-9-15(22)10-8-14/h7-10,16H,5-6,11-13H2,1-4H3
InChIKey BCXQCULBGNXLCM-UHFFFAOYSA-N
Mol Weight 394.9 g/mol
Molecular Formula C21H27ClO5
Exact Mass 394.154702 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4IOzynpW9PB
Name Diethyl 3-(4-chlorobenzoyl)-4,4-dimethylcyclohexane-1,1-dicarboxylate
Alternate Name(s) 3-[(4-chlorophenyl)-oxomethyl]-4,4-dimethylcyclohexane-1,1-dicarboxylic acid diethyl ester Diethyl 3-(4-chlorobenzoyl)-4,4-dimethyl-cyclohexane-1,1-dicarboxylate Diethyl 3-(4-chlorophenyl)carbonyl-4,4-dimethyl-cyclohexane-1,1-dicarboxylate
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Formula C21H27ClO5
InChI InChI=1S/C21H27ClO5/c1-5-26-18(24)21(19(25)27-6-2)12-11-20(3,4)16(13-21)17(23)14-7-9-15(22)10-8-14/h7-10,16H,5-6,11-13H2,1-4H3
InChIKey BCXQCULBGNXLCM-UHFFFAOYSA-N
Literature Reference DOI 10.1002/adsc.201300253
Molecular Weight 394.895 g/mol
SMILES CC1(C)CCC(C(OCC)=O)(C(=O)OCC)CC1C(=O)c1ccc(cc1)Cl
SPLASH splash10-000i-0901000000-66ea20f277098592aa59
Source of Spectrum ASC-355-1943/SM6-5e
Wiley ID 1761580