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Isophthalic acid, dodecyl 2-pentyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, dodecyl 2-pentyl ester
SpectraBase Compound ID 7FokNf3Ry3o
InChI InChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-14-19-28-24(26)22-17-15-18-23(20-22)25(27)29-21(3)16-5-2/h15,17-18,20-21H,4-14,16,19H2,1-3H3
InChIKey HQPAFVQOQDKCEP-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DegSQUD26Md
Name Isophthalic acid, dodecyl 2-pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-14-19-28-24(26)22-17-15-18-23(20-22)25(27)29-21(3)16-5-2/h15,17-18,20-21H,4-14,16,19H2,1-3H3
InChIKey HQPAFVQOQDKCEP-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(OC(C1=CC(=CC=C1)C(OCCCCCCCCCCCC)=O)=O)(CCC)C