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Isophthalic acid, 2-isopropylphenyl octyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-isopropylphenyl octyl ester
SpectraBase Compound ID 7KQ4bW8rTbG
InChI InChI=1S/C25H32O4/c1-4-5-6-7-8-11-17-28-24(26)20-13-12-14-21(18-20)25(27)29-23-16-10-9-15-22(23)19(2)3/h9-10,12-16,18-19H,4-8,11,17H2,1-3H3
InChIKey QCPMGXXCYKGWLZ-UHFFFAOYSA-N
Mol Weight 396.5 g/mol
Molecular Formula C25H32O4
Exact Mass 396.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 32z0G7O5TGv
Name Isophthalic acid, 2-isopropylphenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 396.230059506 u
Formula C25H32O4
InChI InChI=1S/C25H32O4/c1-4-5-6-7-8-11-17-28-24(26)20-13-12-14-21(18-20)25(27)29-23-16-10-9-15-22(23)19(2)3/h9-10,12-16,18-19H,4-8,11,17H2,1-3H3
InChIKey QCPMGXXCYKGWLZ-UHFFFAOYSA-N
Molecular Weight 396.527 g/mol
SMILES C(C1=C(C=CC=C1)OC(C1=CC(=CC=C1)C(OCCCCCCCC)=O)=O)(C)C