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Isophthalic acid, 3-methylpentyl tetradecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3-methylpentyl tetradecyl ester
SpectraBase Compound ID E5SGjafdDJg
InChI InChI=1S/C28H46O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-31-27(29)25-18-17-19-26(23-25)28(30)32-22-20-24(3)5-2/h17-19,23-24H,4-16,20-22H2,1-3H3
InChIKey OMBQNGZFKGHKOV-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 HC2GDHqCEMY
Name Isophthalic acid, 3-methylpentyl tetradecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-31-27(29)25-18-17-19-26(23-25)28(30)32-22-20-24(3)5-2/h17-19,23-24H,4-16,20-22H2,1-3H3
InChIKey OMBQNGZFKGHKOV-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C1=C(C=CC=C1C(OCCC(CC)C)=O)C(=O)OCCCCCCCCCCCCCC