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Isophthalic acid, cyclohexylmethyl isohexyl ester

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Isophthalic acid, cyclohexylmethyl isohexyl ester
SpectraBase Compound ID HXz7PRdjS54
InChI InChI=1S/C21H30O4/c1-16(2)8-7-13-24-20(22)18-11-6-12-19(14-18)21(23)25-15-17-9-4-3-5-10-17/h6,11-12,14,16-17H,3-5,7-10,13,15H2,1-2H3
InChIKey IVBSYEGRIRVRNW-UHFFFAOYSA-N
Mol Weight 346.47 g/mol
Molecular Formula C21H30O4
Exact Mass 346.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5xCcCXxSQ6i
Name Isophthalic acid, cyclohexylmethyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 346.214409442 u
Formula C21H30O4
InChI InChI=1S/C21H30O4/c1-16(2)8-7-13-24-20(22)18-11-6-12-19(14-18)21(23)25-15-17-9-4-3-5-10-17/h6,11-12,14,16-17H,3-5,7-10,13,15H2,1-2H3
InChIKey IVBSYEGRIRVRNW-UHFFFAOYSA-N
Molecular Weight 346.467 g/mol
SMILES C1(CCCCC1)COC(C1=CC(C(OCCCC(C)C)=O)=CC=C1)=O