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Phthalic acid, heptyl 2,4,4-trimethylpentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, heptyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID 2IGGW8yGtWh
InChI InChI=1S/C23H36O4/c1-6-7-8-9-12-15-26-21(24)19-13-10-11-14-20(19)22(25)27-17-18(2)16-23(3,4)5/h10-11,13-14,18H,6-9,12,15-17H2,1-5H3
InChIKey XQYDQBNIBAWVLZ-UHFFFAOYSA-N
Mol Weight 376.5 g/mol
Molecular Formula C23H36O4
Exact Mass 376.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6l199GaQFrO
Name Phthalic acid, heptyl 2,4,4-trimethylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 376.261359635 u
Formula C23H36O4
InChI InChI=1S/C23H36O4/c1-6-7-8-9-12-15-26-21(24)19-13-10-11-14-20(19)22(25)27-17-18(2)16-23(3,4)5/h10-11,13-14,18H,6-9,12,15-17H2,1-5H3
InChIKey XQYDQBNIBAWVLZ-UHFFFAOYSA-N
Molecular Weight 376.537 g/mol
SMILES C(C1=CC=CC=C1C(OCC(C)CC(C)(C)C)=O)(OCCCCCCC)=O