For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Phthalic acid, 7-methyloct-3-yn-5-yl undecyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 7-methyloct-3-yn-5-yl undecyl ester
SpectraBase Compound ID KIUczPaJRqK
InChI InChI=1S/C28H42O4/c1-5-7-9-10-11-12-13-14-17-21-31-27(29)25-19-15-16-20-26(25)28(30)32-24(18-8-6-2)22-23(3)4/h15-16,19-20,23-24H,5-7,9-14,17,21-22H2,1-4H3
InChIKey HSXIHBCLPFQESK-UHFFFAOYSA-N
Mol Weight 442.6 g/mol
Molecular Formula C28H42O4
Exact Mass 442.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID E4MGYClpXr7
Name Phthalic acid, 7-methyloct-3-yn-5-yl undecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 442.308309828 u
Formula C28H42O4
InChI InChI=1S/C28H42O4/c1-5-7-9-10-11-12-13-14-17-21-31-27(29)25-19-15-16-20-26(25)28(30)32-24(18-8-6-2)22-23(3)4/h15-16,19-20,23-24H,5-7,9-14,17,21-22H2,1-4H3
InChIKey HSXIHBCLPFQESK-UHFFFAOYSA-N
Molecular Weight 442.640 g/mol
SMILES C(OC(CC(C)C)C#CCC)(=O)C1=C(C=CC=C1)C(OCCCCCCCCCCC)=O