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di-3,7-Dimethyl-1-octyl phthalate

View entire compound with spectra: 1 NMR

di-3,7-Dimethyl-1-octyl phthalate
SpectraBase Compound ID 1PUujG0ZrVb
InChI InChI=1S/C28H46O4/c1-21(2)11-9-13-23(5)17-19-31-27(29)25-15-7-8-16-26(25)28(30)32-20-18-24(6)14-10-12-22(3)4/h7-8,15-16,21-24H,9-14,17-20H2,1-6H3
InChIKey KVZQPXDGIYJYLU-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 6HdOLI9bpAT
Name di-3,7-Dimethyl-1-octyl phthalate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-21(2)11-9-13-23(5)17-19-31-27(29)25-15-7-8-16-26(25)28(30)32-20-18-24(6)14-10-12-22(3)4/h7-8,15-16,21-24H,9-14,17-20H2,1-6H3
InChIKey KVZQPXDGIYJYLU-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C(OCCC(CCCC(C)C)C)(=O)C1=C(C(OCCC(CCCC(C)C)C)=O)C=CC=C1