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Pimelic acid, 4-chloro-3-methylphenyl 4-methyl-2-pentyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 4-chloro-3-methylphenyl 4-methyl-2-pentyl ester
SpectraBase Compound ID 7juAMLRXUMh
InChI InChI=1S/C20H29ClO4/c1-14(2)12-16(4)24-19(22)8-6-5-7-9-20(23)25-17-10-11-18(21)15(3)13-17/h10-11,13-14,16H,5-9,12H2,1-4H3
InChIKey VGQFSCLOXGCTOX-UHFFFAOYSA-N
Mol Weight 368.9 g/mol
Molecular Formula C20H29ClO4
Exact Mass 368.175437 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID nIdDIXt2Ws
Name Pimelic acid, 4-chloro-3-methylphenyl 4-methyl-2-pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 368.175437110 u
Formula C20H29ClO4
InChI InChI=1S/C20H29ClO4/c1-14(2)12-16(4)24-19(22)8-6-5-7-9-20(23)25-17-10-11-18(21)15(3)13-17/h10-11,13-14,16H,5-9,12H2,1-4H3
InChIKey VGQFSCLOXGCTOX-UHFFFAOYSA-N
Molecular Weight 368.901 g/mol
SMILES C(OC1=CC=C(C(=C1)C)Cl)(=O)CCCCCC(OC(CC(C)C)C)=O