Dinocap - 1000μg/ml,in Purge and Trap Methanol , CAS No.39300-45-3

CAS: 39300-45-3 Cat. No.: D141260 Peso molecular: 364.39 Beilstein Registry Number: 2546978 Número EC: 254-408-0

GRADE & PURITY 1000μg/ml,in Purge and Trap Methanol

Synonyms

2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate | AI3-24727 | Meptyldinocap, PESTANAL(R), analytical standard | UNII-OQU8KLU91P | (+/-)-MEPTYLDINOCAP | 2-Butenoic acid, 2-(1-methylheptyl)-4,6-dinitrophenyl ester | AKOS015888353 | Q19296230 | 2,4-Dinitro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

2, 4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate | AI3-24727 | Meptyldinocap, PESTANAL(R), analytical standard | UNII-OQU8KLU91P | (+/-)-MEPTYLDINOCAP | 2-Butenoic acid, 2-(1-methylheptyl)-4, 6-dinitrophenyl ester | AKOS015888353 | Q19296230 | 2, 4-Dinitro

Especificaciones y pureza

1000μg/ml, in Purge and Trap Methanol

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC
• IUPAC Name: (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
• InChIKey: NIOPZPCMRQGZCE-WEVVVXLNSA-N
• 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+
• Isómeros SMILES: CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
• WGK Alemania: 3
• RTECS: GQ5775000
• Número ONU: 3082
• Grupo de embalaje: III
• Peso molecular: 364.39
• Beilstein: 2546978
• Reaxy-Rn: 2019736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2019736&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fatty acid esters Enoate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• 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
• Descripción: 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.
• External Descriptors: C-nitro compound - enoate ester

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

Propiedades químicas y físicas

• Punto de ebullición (°C): 138-140°C
• Peso molecular: 364.400 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 364.163 Da
• Monoisotopic Mass: 364.163 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 511.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1