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Sebacic acid, 2,3-dimethylphenyl tridecyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2,3-dimethylphenyl tridecyl ester
SpectraBase Compound ID 1pbr6nGc2Kj
InChI InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-14-17-20-26-34-30(32)24-18-15-12-13-16-19-25-31(33)35-29-23-21-22-27(2)28(29)3/h21-23H,4-20,24-26H2,1-3H3
InChIKey HULNKLPGWNOHDQ-UHFFFAOYSA-N
Mol Weight 488.8 g/mol
Molecular Formula C31H52O4
Exact Mass 488.38656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1jGRJSe6ivP
Name Sebacic acid, 2,3-dimethylphenyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 488.386560150 u
Formula C31H52O4
InChI InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-14-17-20-26-34-30(32)24-18-15-12-13-16-19-25-31(33)35-29-23-21-22-27(2)28(29)3/h21-23H,4-20,24-26H2,1-3H3
InChIKey HULNKLPGWNOHDQ-UHFFFAOYSA-N
Molecular Weight 488.753 g/mol
SMILES C(CCCCC(OC1=C(C(C)=CC=C1)C)=O)CCCC(OCCCCCCCCCCCCC)=O