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Sebacic acid, 2-chloro-5-methylphenyl octyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2-chloro-5-methylphenyl octyl ester
SpectraBase Compound ID 2fu7jPkcepT
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)30-23-20-21(2)17-18-22(23)26/h17-18,20H,3-16,19H2,1-2H3
InChIKey OFDRBHBNDBODTP-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 KDbMPJMGRE3
Name Sebacic acid, 2-chloro-5-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)30-23-20-21(2)17-18-22(23)26/h17-18,20H,3-16,19H2,1-2H3
InChIKey OFDRBHBNDBODTP-UHFFFAOYSA-N
Molecular Weight 439.036 g/mol
SMILES C(CCCC(OC1=CC(C)=CC=C1Cl)=O)CCCCC(OCCCCCCCC)=O