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Isophthalic acid, hexadecyl 3-methylpentyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexadecyl 3-methylpentyl ester
SpectraBase Compound ID Ca5bn01TiYj
InChI InChI=1S/C30H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-29(31)27-20-19-21-28(25-27)30(32)34-24-22-26(3)5-2/h19-21,25-26H,4-18,22-24H2,1-3H3
InChIKey VMKUUXGGKHMCRH-UHFFFAOYSA-N
Mol Weight 474.7 g/mol
Molecular Formula C30H50O4
Exact Mass 474.37091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FiFtFy4z4WJ
Name Isophthalic acid, hexadecyl 3-methylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 474.370910086 u
Formula C30H50O4
InChI InChI=1S/C30H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-29(31)27-20-19-21-28(25-27)30(32)34-24-22-26(3)5-2/h19-21,25-26H,4-18,22-24H2,1-3H3
InChIKey VMKUUXGGKHMCRH-UHFFFAOYSA-N
Molecular Weight 474.726 g/mol
SMILES C1=C(C=CC=C1C(OCCC(CC)C)=O)C(=O)OCCCCCCCCCCCCCCCC