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Isophthalic acid, dodecyl 2-octyl ester

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Isophthalic acid, dodecyl 2-octyl ester
SpectraBase Compound ID 6DCVVU0SMdK
InChI InChI=1S/C28H46O4/c1-4-6-8-10-11-12-13-14-15-17-22-31-27(29)25-20-18-21-26(23-25)28(30)32-24(3)19-16-9-7-5-2/h18,20-21,23-24H,4-17,19,22H2,1-3H3
InChIKey IGEPVYSGEUBVEP-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ID1p6faEItv
Name Isophthalic acid, dodecyl 2-octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-6-8-10-11-12-13-14-15-17-22-31-27(29)25-20-18-21-26(23-25)28(30)32-24(3)19-16-9-7-5-2/h18,20-21,23-24H,4-17,19,22H2,1-3H3
InChIKey IGEPVYSGEUBVEP-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(CCCCC(OC(C1=CC(=CC=C1)C(OCCCCCCCCCCCC)=O)=O)C)C