Ethyl (E)-3-(1-pyrrolidinyl)crotonate - ≥99% , CAS No.54716-02-8

CAS: 54716-02-8 Cat. No.: E170928 Molecular Weight: 183.25 Beilstein Registry Number: 1074390 EC Number: 259-303-3

GRADE & PURITY ≥99%

Synonyms

DTXSID701269080 | 2-Methyl-3-pyrrolizinopropenoic acid ethyl ester | A830342 | Ethyl(E)-3-(1-pyrrolidino)crotonate | (E)-Ethyl 3-(pyrrolidin-1-yl)but-2-enoate | BBL101128 | Ethyl 3-(1-pyrrolidinyl)crotonate | (2E)-3-(1-Pyrrolidinyl)-2-butenoic acid ethyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID701269080 | 2-Methyl-3-pyrrolizinopropenoic acid ethyl ester | A830342 | Ethyl(E)-3-(1-pyrrolidino)crotonate | (E)-Ethyl 3-(pyrrolidin-1-yl)but-2-enoate | BBL101128 | Ethyl 3-(1-pyrrolidinyl)crotonate | (2E)-3-(1-Pyrrolidinyl)-2-butenoic acid ethyl

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504760047
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760047
• Canonical Smiles: CCOC(=O)C=C(C)N1CCCC1
• IUPAC Name: ethyl (E)-3-pyrrolidin-1-ylbut-2-enoate
• InChIKey: MSOQKPXSIHLODG-CMDGGOBGSA-N
• INCHI: 1S/C10H17NO2/c1-3-13-10(12)8-9(2)11-6-4-5-7-11/h8H,3-7H2,1-2H3/b9-8+
• Isomeric SMILES: CCOC(=O)/C=C(\C)/N1CCCC1
• WGK Germany: 3
• Molecular Weight: 183.25
• Beilstein: 1074390
• Reaxy-Rn: 1310113
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1310113&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 Pyrrolidines Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acid ester - Pyrrolidine - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Enamine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic 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

• Refractive Index: 1.5410
• Boil Point(°C): 125-126°/0.8mm
• Molecular Weight: 183.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 183.126 Da
• Monoisotopic Mass: 183.126 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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