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Isophthalic acid, decyl 3-phenylpropyl ester
SpectraBase Compound ID 7geJBch9sVH
InChI InChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-12-20-30-26(28)24-18-13-19-25(22-24)27(29)31-21-14-17-23-15-10-9-11-16-23/h9-11,13,15-16,18-19,22H,2-8,12,14,17,20-21H2,1H3
InChIKey JCAYKSCPHVYNKP-UHFFFAOYSA-N
Mol Weight 424.6 g/mol
Molecular Formula C27H36O4
Exact Mass 424.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5Hfps0pKXpV
Name Isophthalic acid, decyl 3-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 424.261359635 u
Formula C27H36O4
InChI InChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-12-20-30-26(28)24-18-13-19-25(22-24)27(29)31-21-14-17-23-15-10-9-11-16-23/h9-11,13,15-16,18-19,22H,2-8,12,14,17,20-21H2,1H3
InChIKey JCAYKSCPHVYNKP-UHFFFAOYSA-N
Molecular Weight 424.581 g/mol
SMILES C(COC(C1=CC(=CC=C1)C(OCCCCCCCCCC)=O)=O)CC1=CC=CC=C1