4-(Dimethylamino)but-2-enoic acid - ≥95% , CAS No.98548-82-4

CAS: 98548-82-4 Cat. No.: D590885 Molecular Weight: 129.16

GRADE & PURITY ≥95%

Synonyms

2-Butenoicacid,4-(dimethylamino)-,(E)-(9ci) | (E)-4-Dimethylamino-but-2-enoic acid | EYX5TY62KX | EN300-321892 | 1130155-48-4 | F10370 | ITGIYLMMAABTHC-ONEGZZNKSA-N | (E)-4-(dimethylamino)but-2-enoic acid | 4-(DIMETHYLAMINO)BUT-2-ENOIC ACID | 2-Butenoic a

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Butenoicacid, 4-(dimethylamino)-, (E)-(9ci) | (E)-4-Dimethylamino-but-2-enoic acid | EYX5TY62KX | EN300-321892 | 1130155-48-4 | F10370 | ITGIYLMMAABTHC-ONEGZZNKSA-N | (E)-4-(dimethylamino)but-2-enoic acid | 4-(DIMETHYLAMINO)BUT-2-ENOIC ACID | 2-Butenoic a

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CC=CC(=O)O
• IUPAC Name: (E)-4-(dimethylamino)but-2-enoic acid
• InChIKey: ITGIYLMMAABTHC-ONEGZZNKSA-N
• INCHI: 1S/C6H11NO2/c1-7(2)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)/b4-3+
• Isomeric SMILES: CN(C)C/C=C/C(=O)O
• Alternate CAS: 149586-32-3
• Molecular Weight: 129.16
• Reaxy-Rn: 14680733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14680733&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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 Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Amino fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 129.160 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 129.079 Da
• Monoisotopic Mass: 129.079 Da
• Topological Polar Surface Area: 40.500 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