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

CAS: 39300-45-3 Cat. No.: D141260 Molecular Weight: 364.39 Beilstein Registry Number: 2546978 EC Number: 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

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

Specifications & Purity

1000μg/ml, in Purge and Trap Methanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
• WGK Germany: 3
• RTECS: GQ5775000
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 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
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• 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.
• 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

Chemical and Physical Properties

• Boil Point(°C): 138-140°C
• Molecular Weight: 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