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Phthalic acid, dodecyl 2-propylpentyl ester

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

Phthalic acid, dodecyl 2-propylpentyl ester
SpectraBase Compound ID 4CiJCHFV4CH
InChI InChI=1S/C28H46O4/c1-4-7-8-9-10-11-12-13-14-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-24(18-5-2)19-6-3/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3
InChIKey WICLLXJOBSQGSL-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 HzuATafix5L
Name Phthalic acid, dodecyl 2-propylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-7-8-9-10-11-12-13-14-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-24(18-5-2)19-6-3/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3
InChIKey WICLLXJOBSQGSL-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(C1=CC=CC=C1C(OCC(CCC)CCC)=O)(OCCCCCCCCCCCC)=O