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Isophthalic acid, butyl 3,7-dimethyloct-6-enyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, butyl 3,7-dimethyloct-6-enyl ester
SpectraBase Compound ID 2KfuIxu28tk
InChI InChI=1S/C22H32O4/c1-5-6-14-25-21(23)19-11-8-12-20(16-19)22(24)26-15-13-18(4)10-7-9-17(2)3/h8-9,11-12,16,18H,5-7,10,13-15H2,1-4H3
InChIKey NNFZFKXSYYBMLW-UHFFFAOYSA-N
Mol Weight 360.5 g/mol
Molecular Formula C22H32O4
Exact Mass 360.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 82KJWNBuni5
Name Isophthalic acid, butyl 3,7-dimethyloct-6-enyl ester
Comments Computed using HOSE algorithm
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Exact Mass 360.230059506 u
Formula C22H32O4
InChI InChI=1S/C22H32O4/c1-5-6-14-25-21(23)19-11-8-12-20(16-19)22(24)26-15-13-18(4)10-7-9-17(2)3/h8-9,11-12,16,18H,5-7,10,13-15H2,1-4H3
InChIKey NNFZFKXSYYBMLW-UHFFFAOYSA-N
Molecular Weight 360.494 g/mol
SMILES C1(=CC=CC(=C1)C(OCCC(CCC=C(C)C)C)=O)C(=O)OCCCC