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Phthalic acid, dodecyl 4-octyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Phthalic acid, dodecyl 4-octyl ester
SpectraBase Compound ID INUlKGyNob8
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-18-23-31-27(29)25-21-16-17-22-26(25)28(30)32-24(19-6-3)20-8-5-2/h16-17,21-22,24H,4-15,18-20,23H2,1-3H3
InChIKey NBCQPWNNYQOCBM-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 IY7W4PMJQu1
Name Phthalic acid, dodecyl 4-octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-18-23-31-27(29)25-21-16-17-22-26(25)28(30)32-24(19-6-3)20-8-5-2/h16-17,21-22,24H,4-15,18-20,23H2,1-3H3
InChIKey NBCQPWNNYQOCBM-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(CCC(OC(C1=C(C(OCCCCCCCCCCCC)=O)C=CC=C1)=O)CCC)C