Pyrethrum extract - analytical standard , CAS No.8003-34-7

CAS: 8003-34-7 Cat. No.: P131624 分子式: C₄₃H₅₆O₈ 分子量: 700.9 EC番号: 232-319-8

GRADE & PURITY Analytical standard

Synonyms

Pyrethrins (technical) 10 microg/mL in Acetonitrile | VXSIXFKKSNGRRO-YWUDCVDHSA-N | MOEPdceREmmoedccmix | Q-201642 | MFCD00078611 | [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

Pyrethrins (technical) 10 microg/mL in Acetonitrile | VXSIXFKKSNGRRO-YWUDCVDHSA-N | MOEPdceREmmoedccmix | Q-201642 | MFCD00078611 | [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-

仕様と純度

analytical standard

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

分析用標準物質

名前と識別子

• パブケム・シド: 508817050
• カノニカル・スマイル: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C.CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C
• IUPAC Name: [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• InChIKey: VXSIXFKKSNGRRO-YWUDCVDHSA-N
• INCHI: 1S/C22H28O5.C21H28O3/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6;1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3;7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+;9-8+/t16?,18?,19-;16?,18-,19-/m00/s1
• 異性体SMILES: CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2C(C2(C)C)C=C(C)C)C/C=C/C=C.CC1=C(C(=O)CC1OC(=O)[C@@H]2C(C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C
• WGKドイツ: 3
• RTECS: UR4200000
• 分子量: 700.9
• Reaxy-Rn: 50954381
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50954381&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acid esters
        • Level5 Pyrethroids
          • Level6 Pyrethrins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Pyrethroids
• Direct Parent: Pyrethrins
• Alternative Parents: Monocyclic monoterpenoids Carbocyclic fatty acids Dicarboxylic acids and derivatives Cyclopropanecarboxylic acids and derivatives Methyl esters Enoate esters Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Pyrethrin-backbone - Monocyclic monoterpenoid - Monoterpenoid - Carbocyclic fatty acid - Cyclopropanecarboxylic acid or derivatives - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Ketone - Cyclic ketone - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrethrins. These are pyrethroids with a structure based on a skeleton that is characterized by the presence of a chrysanthemic acid esterified with a cyclopentenone derivative.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 700.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 700.398 Da
• Monoisotopic Mass: 700.398 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 2

XLogP3