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Sebacic acid, 4-chloro-3-methylphenyl octyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 4-chloro-3-methylphenyl octyl ester
SpectraBase Compound ID HigMItk1nji
InChI InChI=1S/C25H39ClO4/c1-3-4-5-6-11-14-19-29-24(27)15-12-9-7-8-10-13-16-25(28)30-22-17-18-23(26)21(2)20-22/h17-18,20H,3-16,19H2,1-2H3
InChIKey CUWCTAORMIVXLB-UHFFFAOYSA-N
Mol Weight 439.0 g/mol
Molecular Formula C25H39ClO4
Exact Mass 438.253687 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BNVjc6UMjlA
Name Sebacic acid, 4-chloro-3-methylphenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.253687432 u
Formula C25H39ClO4
InChI InChI=1S/C25H39ClO4/c1-3-4-5-6-11-14-19-29-24(27)15-12-9-7-8-10-13-16-25(28)30-22-17-18-23(26)21(2)20-22/h17-18,20H,3-16,19H2,1-2H3
InChIKey CUWCTAORMIVXLB-UHFFFAOYSA-N
Molecular Weight 439.036 g/mol
SMILES C(CCCCCCC(OC1=CC(C)=C(C=C1)Cl)=O)CC(OCCCCCCCC)=O