2,4-dinitro-6-octan-2-ylphenyl (E)-but-2-enoate
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Basic Info
| Common Name | 2,4-dinitro-6-octan-2-ylphenyl (E)-but-2-enoate(F03066) |
| 2D Structure | |
| Description | This substance is also known as DE-126 which is the company code to identify (RS)-2,4-dinitro-6-(octan-2-yl)phenyl (2 E/Z)-but-2-enoate (IUPAC) where the ratio of of trans and cis is 25:1-20:1 [(R : S (50:50 racemic mixture)]. |
| FRCD ID | F03066 |
| CAS Number | 6119-92-2 |
| PubChem CID | 5284389 |
| Formula | C18H24N2O6 |
| IUPAC Name | (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate |
| InChI Key | NIOPZPCMRQGZCE-WEVVVXLNSA-N |
| InChI | InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+ |
| Canonical SMILES | CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-] |
| Isomeric SMILES | CCCCCCC(C)C1=CC(=CC(=C1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-] |
| Synonyms |
Meptyldinocap
131-72-6
(E)-2,4-Dinitro-6-(octan-2-yl)phenyl but-2-enoate
EINECS 228-088-8
2,4-Dinitro-6-(1-methylheptyl)phenyl crotonate
AI3-24727
NIOPZPCMRQGZCE-WEVVVXLNSA-N
2-(1-Methylheptyl)-4,6-dinitrophenyl crotonate
2-Butenoic acid, 2-(1-methylheptyl)-4,6-dinitrophenyl ester
(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 364.398 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Complexity | 511 |
| Monoisotopic Mass | 364.163 |
| Exact Mass | 364.163 |
| XLogP | 6 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Loquats/Japanese medlars | 0130050 | European Union | 0.02* | 13/05/2015 | |
| Others (2) | 0130990 | European Union | 0.02* | 13/05/2015 | |
| Citrus fruits | 0110000 | European Union | 0.02* | 13/05/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.02* | 13/05/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.02* | 13/05/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.02* | 13/05/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.02* | 13/05/2015 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.02* | 13/05/2015 | |
| Others (2) | 0110990 | European Union | 0.02* | 13/05/2015 | |
| Tree nuts | 0120000 | European Union | 0.05* | 13/05/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 13/05/2015 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 13/05/2015 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 13/05/2015 | |
| Chestnuts | 0120040 | European Union | 0.05* | 13/05/2015 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 13/05/2015 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 13/05/2015 | |
| Macadamias | 0120070 | European Union | 0.05* | 13/05/2015 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.05* | 13/05/2015 | |
| Pistachios | 0120100 | European Union | 0.05* | 13/05/2015 | |
| Walnuts | 0120110 | European Union | 0.05* | 13/05/2015 |