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Isophthalic acid, (2-chlorocyclohexyl)methyl isohexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, (2-chlorocyclohexyl)methyl isohexyl ester
SpectraBase Compound ID BBfpjZL28m6
InChI InChI=1S/C21H29ClO4/c1-15(2)7-6-12-25-20(23)16-9-5-10-17(13-16)21(24)26-14-18-8-3-4-11-19(18)22/h5,9-10,13,15,18-19H,3-4,6-8,11-12,14H2,1-2H3
InChIKey ANCPDJAIGGZLQF-UHFFFAOYSA-N
Mol Weight 380.91 g/mol
Molecular Formula C21H29ClO4
Exact Mass 380.175437 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JwKK05YKu53
Name Isophthalic acid, (2-chlorocyclohexyl)methyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 380.175437110 u
Formula C21H29ClO4
InChI InChI=1S/C21H29ClO4/c1-15(2)7-6-12-25-20(23)16-9-5-10-17(13-16)21(24)26-14-18-8-3-4-11-19(18)22/h5,9-10,13,15,18-19H,3-4,6-8,11-12,14H2,1-2H3
InChIKey ANCPDJAIGGZLQF-UHFFFAOYSA-N
Molecular Weight 380.912 g/mol
SMILES C1(CCCCC1Cl)COC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O