Chem
J-GLOBAL ID：200907001150763548   Nikkaji number：J131.433E

2-Methoxy-δ,4-dimethyl-1,4-cyclohexadiene-1-(1-butanol)3,5-dinitrobenzoate

4-(2-メトキシ-4-メチルシクロヘキサ-1,4-ジエン-1-イル)ペンチル 3,5-ジニトロベンゾアート
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C20H24[N+]2O5[O-]2
Molecular formula furigana： C20-H24-N2-O7
Molecular weight： 404.419
InChI： InChI=1S/C20H24N2O7/c1-13-6-7-18(19(9-13)28-3)14(2)5-4-8-29-20(23)15-10-16(21(24)25)12-17(11-15)22(26)27/h6,10-12,14H,4-5,7-9H2,1-3H3
InChI key： GXFJVMMSARGTRB-UHFFFAOYSA-N
SMILES： COC1=C(CC=C(C)C1)C(C)CCCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Systematic name  (3)：
  • 2-メトキシ-δ,4-ジメチル-1,4-シクロヘキサジエン-1-(1-ブタノール)3,5-ジニトロベンゾアート
  • 4-(2-メトキシ-4-メチルシクロヘキサ-1,4-ジエン-1-イル)ペンチル 3,5-ジニトロベンゾアート
  • 4-(2-methoxy-4-methylcyclohexa-1,4-dien-1-yl)pentyl 3,5-dinitrobenzoate
Other name (1)：
  • 2-Methoxy-δ,4-dimethyl-1,4-cyclohexadiene-1-(1-butanol)3,5-dinitrobenzoate
CAS registry number： 63646-87-7
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