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Isophthalic acid, 2-propylphenyl undecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-propylphenyl undecyl ester
SpectraBase Compound ID CZ1DN22JE8S
InChI InChI=1S/C28H38O4/c1-3-5-6-7-8-9-10-11-14-21-31-27(29)24-18-15-19-25(22-24)28(30)32-26-20-13-12-17-23(26)16-4-2/h12-13,15,17-20,22H,3-11,14,16,21H2,1-2H3
InChIKey XWSOSMMNIULZQM-UHFFFAOYSA-N
Mol Weight 438.6 g/mol
Molecular Formula C28H38O4
Exact Mass 438.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CGjnmR6VoZm
Name Isophthalic acid, 2-propylphenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.277009700 u
Formula C28H38O4
InChI InChI=1S/C28H38O4/c1-3-5-6-7-8-9-10-11-14-21-31-27(29)24-18-15-19-25(22-24)28(30)32-26-20-13-12-17-23(26)16-4-2/h12-13,15,17-20,22H,3-11,14,16,21H2,1-2H3
InChIKey XWSOSMMNIULZQM-UHFFFAOYSA-N
Molecular Weight 438.608 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCCCCCC)C(OC=1C(CCC)=CC=CC1)=O