4-(Dimethylamino)-2-butenoic acid hydrochloride - ≥98% , CAS No.98548-81-3

CAS: 98548-81-3 Cat. No.: D469926 Peso molecular: 165.62 Número EC: 619-362-1

GRADE & PURITY ≥98%

Synonyms

(E)-4-(dimethylamino) but-2-enoic acid hydrochloride | 2-Butenoic acid, 4-(dimethylamino)-, hydrochloride, (2E)- | AS-75535 | ZRA8B68TND | NSC-66569 | trans-4-Dimethylaminocrotonic acid hydrochloride | Trifluoroacetic anhydride, 99% | Z1259335877 | (E)-4-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

(E)-4-(dimethylamino) but-2-enoic acid hydrochloride | 2-Butenoic acid, 4-(dimethylamino)-, hydrochloride, (2E)- | AS-75535 | ZRA8B68TND | NSC-66569 | trans-4-Dimethylaminocrotonic acid hydrochloride | Trifluoroacetic anhydride, 99% | Z1259335877 | (E)-4-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504770578
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770578
• Sonrisas canónicas: CN(C)CC=CC(=O)O.Cl
• IUPAC Name: (E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
• InChIKey: UUHNQHFOIVLAQX-BJILWQEISA-N
• INCHI: 1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+
• Isómeros SMILES: CN(C)C/C=C/C(=O)O.Cl
• Peso molecular: 165.62
• Reaxy-Rn: 14639754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14639754&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Amino fatty acids
• Alternative Parents: Unsaturated fatty acids Straight chain fatty acids Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Amino fatty acid - Straight chain fatty acid - Unsaturated fatty acid - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as amino fatty acids. These are fatty acids containing an amine group.
• 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

• Sensibilidad: moisture sensitive
• Punto de inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Punto de fusión (°C): 157-162℃
• Peso molecular: 165.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.056 Da
• Monoisotopic Mass: 165.056 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• 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: 2

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