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Phthalic acid, dodecyl oct-3-yl ester

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

Phthalic acid, dodecyl oct-3-yl ester
SpectraBase Compound ID 6QFLmrB07nl
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24(6-3)20-16-8-5-2/h17-18,21-22,24H,4-16,19-20,23H2,1-3H3
InChIKey FRBDMIPXEIRWSM-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 3rptLwNUmqo
Name Phthalic acid, dodecyl oct-3-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24(6-3)20-16-8-5-2/h17-18,21-22,24H,4-16,19-20,23H2,1-3H3
InChIKey FRBDMIPXEIRWSM-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(C1=CC=CC=C1C(OC(CCCCC)CC)=O)(OCCCCCCCCCCCC)=O