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Spiromesifen , CAS No.283594-90-1
a useful insecticide and miticide in plant breeding
Basic Description
Synonyms
3-(2,4,6-trimethylphenyl)-4-(3,3-dimethylbutylcarbonyloxy)-5-spirocyclo-pentyl-3-dihydrofuranon-2 | Spiromesifen 100 microg/mL in Acetonitrile | 3-MESITYL-2-OXO-1-OXASPIRO(4.4)NON-3-EN-4-YL 3,3-DIMETHYLBUTYRATE | AKOS000116778 | NCGC00255433-01 | Oberon |
Storage Temp
Room temperature
Shipped In
Normal
Product Description
Spiromesifen is a useful insecticide and miticide in plant breeding. It is particuarly useful against spider mites and whiteflies in vitro.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acid esters
Intermediate Tree Nodes
Not available
Direct Parent
Fatty acid esters
Alternative Parents
Dicarboxylic acids and derivatives Butenolides Benzene and substituted derivatives Enol esters Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Fatty acid ester - Monocyclic benzene moiety - 2-furanone - Dicarboxylic acid or derivatives - Benzenoid - Dihydrofuran - Enol ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
External Descriptors
Pesticides
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3,3-dimethylbutanoate
INCHI
InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3
InChIKey
GOLXNESZZPUPJE-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C
Isomeric SMILES
CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C
PubChem CID
9907412
UN Number
3077
Packing Group
III
Molecular Weight
370.48
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
350° C at 1013 hPa
Molecular Weight
370.500 g/mol
XLogP3
5.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
370.214 Da
Monoisotopic Mass
370.214 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
621.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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
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