(E)-3-(Dimetilamino)-2-metoxiacrilaldehído - ≥95% , CAS No.13616-34-7

CAS: 13616-34-7 Cat. No.: E181306 Peso molecular: 129.2

GRADE & PURITY ≥95%

Synonyms

(E)-3-(dimethylamino)-2-methoxyacrylaldehyde|13616-34-7|(2E)-3-(dimethylamino)-2-methoxyprop-2-enal|(E)-3-(dimethylamino)-2-methoxyprop-2-enal|SCHEMBL3605674|SCHEMBL10254227|DTXSID30618596|AKOS006295184|DS-0457|J-501948

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

(E)-3-(dimethylamino)-2-methoxyacrylaldehyde | 13616-34-7 | (2E)-3-(dimethylamino)-2-methoxyprop-2-enal | (E)-3-(dimethylamino)-2-methoxyprop-2-enal | SCHEMBL3605674 | SCHEMBL10254227 | DTXSID30618596 | AKOS006295184 | DS-0457 | J-501948

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=C(C=O)OC
• IUPAC Name: (E)-3-(dimethylamino)-2-methoxyprop-2-enal
• InChIKey: RQHGOEZWYCFGCY-GQCTYLIASA-N
• INCHI: 1S/C6H11NO2/c1-7(2)4-6(5-8)9-3/h4-5H,1-3H3/b6-4+
• Isómeros SMILES: CN(C)/C=C(\C=O)/OC
• Peso molecular: 129.2
• Reaxy-Rn: 2348403
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2348403&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated aldehydes
            • Level7 Enals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes
• Direct Parent: Enals
• Alternative Parents: Vinylogous amides Trialkylamines Enamines Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Vinylogous amide - Enal - Tertiary aliphatic amine - Tertiary amine - Enamine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aldehyde - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
• External Descriptors: Not available

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

• Peso molecular: 129.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 129.079 Da
• Monoisotopic Mass: 129.079 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 118.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1