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(1S,2S,2''R,5R)/(1S,2S,2''S,5R)-2-(4-ISOBUTYLPHENYL)-PROPIONIC-ACID-2-ISOPROPYL-5-METHYL-CYCLOHEXYLESTER

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(1S,2S,2''R,5R)/(1S,2S,2''S,5R)-2-(4-ISOBUTYLPHENYL)-PROPIONIC-ACID-2-ISOPROPYL-5-METHYL-CYCLOHEXYLESTER
SpectraBase Compound ID PCHlCfLjsU
InChI InChI=1S/2C23H36O2/c2*1-15(2)13-19-8-10-20(11-9-19)18(6)23(24)25-22-14-17(5)7-12-21(22)16(3)4/h2*8-11,15-18,21-22H,7,12-14H2,1-6H3/t17-,18+,21+,22-;17-,18-,21+,22-/m11/s1
InChIKey ACWYKXKTIKEKKL-MGSWCEHLSA-N
Mol Weight 689.1 g/mol
Molecular Formula C46H72O4
Exact Mass 688.543061 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4EysBbl9NRv
Name (1S,2S,2''R,5R)/(1S,2S,2''S,5R)-2-(4-ISOBUTYLPHENYL)-PROPIONIC-ACID-2-ISOPROPYL-5-METHYL-CYCLOHEXYLESTER
Compound Number 32A/B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C46H72O4
InChI InChI=1S/2C23H36O2/c2*1-15(2)13-19-8-10-20(11-9-19)18(6)23(24)25-22-14-17(5)7-12-21(22)16(3)4/h2*8-11,15-18,21-22H,7,12-14H2,1-6H3/t17-,18+,21+,22-;17-,18-,21+,22-/m11/s1
InChIKey ACWYKXKTIKEKKL-MGSWCEHLSA-N
Literature Reference Author M.AMONGERO,D.VISNOVEZKY,T.S.KAUFMAN
Literature Reference Citation J.BRAZ.CHEM.SOC.,21,1017(2010)
Literature Reference DOI 10.1590/s0103-50532010000600011
Molecular Weight 689.075 g/mol
Source File Reference UWBT5939