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

CAS: 39300-45-3 Cat. No.: D141260 분자식: C₁₈H₂₄N₂O₆ 분자량: 364.39 Beilstein Registry Number: 2546978 EC 번호: 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

동의어

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

사양 및 순도

1000μg/ml,in Purge and Trap Methanol

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: 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+
• 이성체 SMILES: CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
• WGK 독일: 3
• RTECS: GQ5775000
• UN 번호: 3082
• 포장 그룹: III
• 분자량: 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
    • 분류 Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 끓는점(°C): 138-140°C
• 분자량: 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 39300-45-3, the molecular formula is C18H24N2O6, and the molecular weight is 364.39 g/mol. InChIKey NIOPZPCMRQGZCE-WEVVVXLNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.