Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:05 UTC |
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Update date | 2018-05-29 00:43:37 UTC |
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Primary ID | FDB008464 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Fenvalerate |
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Description | Fenvalerate, also known as pydrin or acadrex, 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. Based on a literature review a significant number of articles have been published on Fenvalerate. |
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CAS Number | 51630-58-1 |
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Structure | |
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Synonyms | Synonym | Source |
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alpha-Cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate | ChEBI | alpha-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate | ChEBI | alpha-Cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyrate | ChEBI | Phenvalerate | ChEBI | Pydrin | ChEBI | Acadrex | Kegg | a-Cyano-(3-phenoxyphenyl)methyl-4-chloro-a-(1-methylethyl)benzeneacetate | Generator | a-Cyano-(3-phenoxyphenyl)methyl-4-chloro-a-(1-methylethyl)benzeneacetic acid | Generator | alpha-Cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetic acid | Generator | Α-cyano-(3-phenoxyphenyl)methyl-4-chloro-α-(1-methylethyl)benzeneacetate | Generator | Α-cyano-(3-phenoxyphenyl)methyl-4-chloro-α-(1-methylethyl)benzeneacetic acid | Generator | a-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate | Generator | a-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyric acid | Generator | alpha-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyric acid | Generator | Α-cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate | Generator | Α-cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyric acid | Generator | a-Cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyrate | Generator | a-Cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyric acid | Generator | alpha-Cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyric acid | Generator | Α-cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyrate | Generator | Α-cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyric acid | Generator | Phenvaleric acid | Generator | Fenvaleric acid | Generator | Agrofen | HMDB | alpha-cyano-3-Phenoxybenzyl 2-(4-chlorophenyl)isovalerate | HMDB | Aqmatrine | HMDB | Asana | HMDB | Belmark | HMDB, MeSH | cyano(3-Phenoxyphenyl)methyl 4-chloro-a-(1-methylethyl)benzeneacetate, 9ci | HMDB | Ectrin | HMDB | Esfenvalerate | HMDB, MeSH | Evercide 2362 | HMDB | Fenaxin | HMDB | Fenkem | HMDB | Fenkill | HMDB | Fenoxin | HMDB | Fenval | HMDB | Phenoxin | HMDB | Sumicidin | HMDB, MeSH | Fenvalarate | MeSH, HMDB | alpha-cyano-3-Phenoxybenzyl 2-(4-chlorophenyl)-3- methylbutyrate | MeSH, HMDB | Pydrin, (R-(r*,r*))-isomer | MeSH, HMDB | Pydrin, (S-(r*,r*))-isomer | MeSH, HMDB | Sumi-alpha | MeSH, HMDB | alpha-cyano-3-Phenoxybenzyl alpha-isopropyl-4-chlorophenyl acetate | MeSH, HMDB | Pydrin, (R-(r*,s*))-isomer | MeSH, HMDB | Pydrin, (S-(r*,s*))-isomer | MeSH, HMDB | α-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)isovalerate | biospider | alpha-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)isovalerate | biospider | Cyano(3-phenoxyphenyl)methyl 4-chloro-a-(1-methylethyl)benzeneacetate, 9CI | db_source | Fenvalerate | biospider |
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Predicted Properties | |
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Chemical Formula | C25H22ClNO3 |
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IUPAC name | cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate |
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InChI Identifier | InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3 |
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InChI Key | NYPJDWWKZLNGGM-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C(C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1)C1=CC=C(Cl)C=C1 |
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Average Molecular Weight | 419.9 |
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Monoisotopic Molecular Weight | 419.128821282 |
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Classification |
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Description | 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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Pyrethroids |
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Alternative Parents | |
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Substituents | - Pyrethroid skeleton
- Diphenylether
- Diaryl ether
- Benzyloxycarbonyl
- Phenylpropane
- Phenoxy compound
- Phenol ether
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Nitrile
- Carbonitrile
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organohalogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organochloride
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Environmental role: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 71.51%; H 5.28%; Cl 8.44%; N 3.34%; O 11.43% | DFC |
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Melting Point | 39.5-53.7 oC | |
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Boiling Point | Bp37 300° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 6.20 | HANSCH,C ET AL. (1995) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d2525 1.18 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-00or-2910100000-b8a7f37127eaef8c569e | 2014-09-20 | View Spectrum | Predicted GC-MS | Fenvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0aor-3960000000-ede98846b29accb0213c | Spectrum | Predicted GC-MS | Fenvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fenvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fenvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0411900000-52e6fc0c3b6bf03d7e0c | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-1911400000-22ea92c000b7ebbdd209 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-2900000000-261eba4b78d3491193c5 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0411900000-52e6fc0c3b6bf03d7e0c | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-1911400000-22ea92c000b7ebbdd209 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-2900000000-261eba4b78d3491193c5 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0010900000-719044399473cc10fb91 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014l-4443900000-c2b2a294f3547faa9c98 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9610000000-3bc7143c5e05c9a317a8 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0010900000-719044399473cc10fb91 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014l-4443900000-c2b2a294f3547faa9c98 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9610000000-3bc7143c5e05c9a317a8 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-0971700000-e1d0fb924d4c8c3aa703 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00or-0910000000-6dd73ae505d0f37939cc | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0920000000-ab183d0d2ab38ae2f6ee | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0aou-0890400000-f05c1fef2a5658843ae3 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2940300000-0599451e1ad86f10e978 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9110000000-2d94ef50fc108c410d10 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 3230 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C10988 |
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Pubchem Compound ID | 3347 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 5014 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31791 |
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CRC / DFC (Dictionary of Food Compounds) ID | DLC14-U:DLC14-U |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Fenvalerate |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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