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Sebacic acid, 2,3-dimethylphenyl octyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2,3-dimethylphenyl octyl ester
SpectraBase Compound ID 2jTxD3b2l2e
InChI InChI=1S/C26H42O4/c1-4-5-6-7-12-15-21-29-25(27)19-13-10-8-9-11-14-20-26(28)30-24-18-16-17-22(2)23(24)3/h16-18H,4-15,19-21H2,1-3H3
InChIKey MWCMIKVPEBWRHR-UHFFFAOYSA-N
Mol Weight 418.6 g/mol
Molecular Formula C26H42O4
Exact Mass 418.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3GkFrNL2HOF
Name Sebacic acid, 2,3-dimethylphenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-4-5-6-7-12-15-21-29-25(27)19-13-10-8-9-11-14-20-26(28)30-24-18-16-17-22(2)23(24)3/h16-18H,4-15,19-21H2,1-3H3
InChIKey MWCMIKVPEBWRHR-UHFFFAOYSA-N
Molecular Weight 418.618 g/mol
SMILES C(CCCCC(OC1=C(C(C)=CC=C1)C)=O)CCCC(OCCCCCCCC)=O