(+)-trans-(S)-allethrin - analytical standard , CAS No.28434-00-6

CAS: 28434-00-6 Cat. No.: T292564 Summenformel: C₁₉H₂₆O₃ Molekulargewicht: 302.41 EG-Nummer: 249-013-5

QUALITÄT & REINHEIT Analytical standard

Synonyms

(+)-trans-(S)-allethrin|.ALPHA.-DL-TRANS-ALLETHRIN|d-Allethrolone chrysanthemumate|Allethrin, DL-trans-|D-TRANSALLETHRIN|D-TRANS-ALLETHRIN|d-trans-(1-Methyl-2-allyl-3-oxo-1-cyclopenten-5-yl)chrysanthemumate|ALLETHRIN, D-TRANS-|(s)-3-allyl-2-methyl-4-oxocyclopent-2-enyl (1r)-trans-chrysanthemate|(S)-Bioallethrin|RU 16121|Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, (1R,3R)-|Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, ster with 2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one, trans-(+-)-|trans-(+)-Allethrin|Esdepallethrine|3-Allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R-(1alpha(S*),3beta))-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate|bioallethrin S-cyclopentenyl isomer|DL-2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one, d-trans-chrysanthemum monocarboxylic ester|d-T-Allethrin|ESBIOL TG|Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-,(1S)-2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, (1R,3R)-|Esbiol|ESDEPALLETHRINE [WHO-DD]|bioallethrin S-cyclopentenyl|Esbioallethrin|RU-16121|2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2- cyclopenten-1-yl ester|d-Allethrolone d-trans-chrysanthemumate|BIOALLETHRIN, (S)-|Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1R)-2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, (1R,3R)-rel-|S-Bioallethrin|Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*),3beta))-|S-trans-Bioallethrin|CYCLOPROPANECARBOXYLIC ACID, 2,2-DIMETHYL-3-(2-METHYL-1-PROPEN-1-YL)-, (1S)-2-METHYL-4-OXO-3-(2-PROPEN-1-YL)-2-CYCLOPENTEN-1-YL ESTER, (1R,3R)-|(S)-3-Allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate|(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate|Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, (+)-(E)-, ester with (+)-2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one|(1S)-2-methyl-4-oxo-3-prop-2-en-1-ylcyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate|Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one, trans-(+/-)-|(+)-Allethronyl (+)-trans-chrysanthemumate

Storage

Room temperature

Spezifikationen

Synonyme

(+)-trans-(S)-allethrin | .ALPHA.-DL-TRANS-ALLETHRIN | d-Allethrolone chrysanthemumate | Allethrin, DL-trans- | D-TRANSALLETHRIN | D-TRANS-ALLETHRIN | d-trans-(1-Methyl-2-allyl-3-oxo-1-cyclopenten-5-yl)chrysanthemumate | ALLETHRIN, D-TRANS- | (s)-3-allyl-2-methyl-4-oxocyclopent-2-enyl (1r)-trans-chrysanthemate | (S)-Bioallethrin | RU 1612 Show more

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Note

Analytischer Standard

Namen und Kennungen

Kanonisches Lächeln

CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C

IUPAC Name

[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

InChIKey

ZCVAOQKBXKSDMS-PVAVHDDUSA-N

INCHI

1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1

Isomere SMILES

CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C

UN-Nummer

3082

Verpackungsgruppe

III

Molekulargewicht

302.41

Reaxy-Rn

2294836

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2294836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrethroids
• Alternative Parents: Monocyclic monoterpenoids Cyclopropanecarboxylic acids and derivatives Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Pyrethroid skeleton - Monoterpenoid - Monocyclic monoterpenoid - Cyclopropanecarboxylic acid or derivatives - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group.
• External Descriptors: Cyclopropane and cyclobutane monoterpenoids

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

Zugehörige Ziele (menschlich)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: It is not soluble in water, and is easy to dissolve in most organic solvents such as kerosene, xylene, acetone, etc.
• Molekulargewicht: 302.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 302.188 Da
• Monoisotopic Mass: 302.188 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 573.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1