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Sebacic acid, 4-chloro-2-methylphenyl isobutyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 4-chloro-2-methylphenyl isobutyl ester
SpectraBase Compound ID Fqyz8EAAvVe
InChI InChI=1S/C21H31ClO4/c1-16(2)15-25-20(23)10-8-6-4-5-7-9-11-21(24)26-19-13-12-18(22)14-17(19)3/h12-14,16H,4-11,15H2,1-3H3
InChIKey CBHKKSKUXJOVGU-UHFFFAOYSA-N
Mol Weight 382.93 g/mol
Molecular Formula C21H31ClO4
Exact Mass 382.191087 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2MySaW0tptR
Name Sebacic acid, 4-chloro-2-methylphenyl isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 382.191087174 u
Formula C21H31ClO4
InChI InChI=1S/C21H31ClO4/c1-16(2)15-25-20(23)10-8-6-4-5-7-9-11-21(24)26-19-13-12-18(22)14-17(19)3/h12-14,16H,4-11,15H2,1-3H3
InChIKey CBHKKSKUXJOVGU-UHFFFAOYSA-N
Molecular Weight 382.928 g/mol
SMILES C(C(OC=1C(C)=CC(=CC1)Cl)=O)CCCCCCCC(OCC(C)C)=O