1,4-Butanediol Bis(3-aminocrotonate) - ≥96% , CAS No.14205-47-1

CAS: 14205-47-1 Cat. No.: B151793 Molecular Weight: 256.3 EC Number: 238-059-1

GRADE & PURITY ≥96%

Synonyms

AS-80338 | 4-[(Z)-3-aminobut-2-enoyl]oxybutyl (Z)-3-aminobut-2-enoate | B1069 | 1,4-Butylene Bis(3-aminocrotonate) | butane-1,4-diylbis(3-aminobut-2-enoate) | SCHEMBL759827 | 1,4-Butanediol bis(beta-aminocrotonate) | 1,4-Butanediol bis(.beta.-aminocrotona

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-80338 | 4-[(Z)-3-aminobut-2-enoyl]oxybutyl (Z)-3-aminobut-2-enoate | B1069 | 1, 4-Butylene Bis(3-aminocrotonate) | butane-1, 4-diylbis(3-aminobut-2-enoate) | SCHEMBL759827 | 1, 4-Butanediol bis(beta-aminocrotonate) | 1, 4-Butanediol bis(.beta.-aminocrotona

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(=CC(=O)OCCCCOC(=O)C=C(C)N)N
• IUPAC Name: 4-[(Z)-3-aminobut-2-enoyl]oxybutyl (Z)-3-aminobut-2-enoate
• InChIKey: DFUXQARZEWMFLQ-XOHWUJONSA-N
• INCHI: 1S/C12H20N2O4/c1-9(13)7-11(15)17-5-3-4-6-18-12(16)8-10(2)14/h7-8H,3-6,13-14H2,1-2H3/b9-7-,10-8-
• Isomeric SMILES: C/C(=C/C(=O)OCCCCOC(=O)/C=C(\N)/C)/N
• Molecular Weight: 256.3
• Reaxy-Rn: 48789136
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48789136&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: Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Enamines Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Enamine - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - 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

• Melt Point(°C): 147.0 to 151.0°C
• Molecular Weight: 256.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 256.142 Da
• Monoisotopic Mass: 256.142 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 314.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1