3-Aminocrotonic Acid Methyl Ester - ≥97% , CAS No.14205-39-1

CAS: 14205-39-1 Cat. No.: A102015 Molecular Weight: 115.13 Beilstein Registry Number: 956592 EC Number: 238-056-5

GRADE & PURITY ≥97%

Synonyms

R4X25GNG1J | Tox21_113788 | 2-BUTENOIC ACID, 3-AMINO-, METHYL ESTER, (Z)- | beta-Aminocrotonic acid methyl ester | NSC 65444 | AM20080319 | 2-Butenoic acid, 3-amino-, methyl ester | (Z)-methyl 3-aminobut-2-enoate | UNII-R4X25GNG1J | STR02566 | (Z)-3-Amino

Storage

Desiccated,Room temperature

Shipped In

Normal

Overview

Methyl 3-aminocrotonate undergoes waste-free solid-state cascade reaction with crystalline ninhydrin.

Specifications

Synonyms

R4X25GNG1J | Tox21_113788 | 2-BUTENOIC ACID, 3-AMINO-, METHYL ESTER, (Z)- | beta-Aminocrotonic acid methyl ester | NSC 65444 | AM20080319 | 2-Butenoic acid, 3-amino-, methyl ester | (Z)-methyl 3-aminobut-2-enoate | UNII-R4X25GNG1J | STR02566 | (Z)-3-Amino

Specifications & Purity

≥97%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190977
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190977
• Canonical Smiles: CC(=CC(=O)OC)N
• IUPAC Name: methyl (Z)-3-aminobut-2-enoate
• InChIKey: XKORCTIIRYKLLG-ARJAWSKDSA-N
• INCHI: 1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-
• Isomeric SMILES: C/C(=C/C(=O)OC)/N
• WGK Germany: 3
• RTECS: EM9092500
• Molecular Weight: 115.13
• Beilstein: 956592
• Reaxy-Rn: 956592
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=956592&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Vinylogous amides Methyl esters Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Enamine - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

• Sensitivity: Hygroscopic.
• Flash Point(°F): 195.8 °F
• Flash Point(°C): 91°C
• Boil Point(°C): 122°C/42mmHg
• Melt Point(°C): 81-83°C
• Molecular Weight: 115.130 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 115.063 Da
• Monoisotopic Mass: 115.063 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 8
• 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