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Butanoic acid, 2-nitro-4-(phenylthio)-, 2,4,6-tris(1,1-dimethylethyl)phenyl ester

View entire compound with spectra: 3 MS (GC)

Butanoic acid, 2-nitro-4-(phenylthio)-, 2,4,6-tris(1,1-dimethylethyl)phenyl ester
SpectraBase Compound ID 7ImR4OFXbzL
InChI InChI=1S/C28H39NO4S/c1-26(2,3)19-17-21(27(4,5)6)24(22(18-19)28(7,8)9)33-25(30)23(29(31)32)15-16-34-20-13-11-10-12-14-20/h10-14,17-18,23H,15-16H2,1-9H3
InChIKey TZVOMCGXVLECCW-UHFFFAOYSA-N
Mol Weight 485.7 g/mol
Molecular Formula C28H39NO4S
Exact Mass 485.25998 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5cbQWbrmasX
Name Butanoic acid, 2-nitro-4-(phenylthio)-, 2,4,6-tris(1,1-dimethylethyl)phenyl ester
CAS Registry Number 113719-12-3
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H39NO4S
InChI InChI=1S/C28H39NO4S/c1-26(2,3)19-17-21(27(4,5)6)24(22(18-19)28(7,8)9)33-25(30)23(29(31)32)15-16-34-20-13-11-10-12-14-20/h10-14,17-18,23H,15-16H2,1-9H3
InChIKey TZVOMCGXVLECCW-UHFFFAOYSA-N
Molecular Weight 485.683 g/mol
SMILES CC(c1c(OC(C(CCSc2ccccc2)N(=O)=O)=O)c(cc(c1)C(C)(C)C)C(C)(C)C)(C)C
SPLASH splash10-00di-2390000000-06794ac37bd9735001b0
Synonyms 2,4,6-Tritert-butylphenyl 2-nitro-4-(phenylsulfanyl)butanoate 2-Nitro-4-(phenylthio)butanoic acid (2,4,6-tritert-butylphenyl) ester 2-Nitro-4-(phenylthio)butyric acid (2,4,6-tritert-butylphenyl) ester (2,4,6-tritert-butylphenyl) 2-nitro-4-phenylsulfanylbutanoate
Wiley ID 1485404