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Isophthalic acid, butyl 3-phenylpropyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Isophthalic acid, butyl 3-phenylpropyl ester
SpectraBase Compound ID 1dSnEXV95hh
InChI InChI=1S/C21H24O4/c1-2-3-14-24-20(22)18-12-7-13-19(16-18)21(23)25-15-8-11-17-9-5-4-6-10-17/h4-7,9-10,12-13,16H,2-3,8,11,14-15H2,1H3
InChIKey XAIRZZVNJGSSNO-UHFFFAOYSA-N
Mol Weight 340.42 g/mol
Molecular Formula C21H24O4
Exact Mass 340.167459 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1HNTJ19mE6N
Name Isophthalic acid, butyl 3-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 340.167459249 u
Formula C21H24O4
InChI InChI=1S/C21H24O4/c1-2-3-14-24-20(22)18-12-7-13-19(16-18)21(23)25-15-8-11-17-9-5-4-6-10-17/h4-7,9-10,12-13,16H,2-3,8,11,14-15H2,1H3
InChIKey XAIRZZVNJGSSNO-UHFFFAOYSA-N
Molecular Weight 340.419 g/mol
SMILES C(COC(C1=CC(=CC=C1)C(OCCCC)=O)=O)CC1=CC=CC=C1