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Phthalic acid, 2-isopropoxyphenyl octyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 2-isopropoxyphenyl octyl ester
SpectraBase Compound ID DvXHZBb7MB2
InChI InChI=1S/C25H32O5/c1-4-5-6-7-8-13-18-28-24(26)20-14-9-10-15-21(20)25(27)30-23-17-12-11-16-22(23)29-19(2)3/h9-12,14-17,19H,4-8,13,18H2,1-3H3
InChIKey KQVPTGGOHIKHDZ-UHFFFAOYSA-N
Mol Weight 412.5 g/mol
Molecular Formula C25H32O5
Exact Mass 412.224974 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CG44Iaxj1lF
Name Phthalic acid, 2-isopropoxyphenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 412.224974125 u
Formula C25H32O5
InChI InChI=1S/C25H32O5/c1-4-5-6-7-8-13-18-28-24(26)20-14-9-10-15-21(20)25(27)30-23-17-12-11-16-22(23)29-19(2)3/h9-12,14-17,19H,4-8,13,18H2,1-3H3
InChIKey KQVPTGGOHIKHDZ-UHFFFAOYSA-N
Molecular Weight 412.526 g/mol
SMILES C(C1=C(C(OCCCCCCCC)=O)C=CC=C1)(OC1=C(C=CC=C1)OC(C)C)=O