Ethyl (R)-(-)-4-cyano-3-hydroxybutyrate(ATS-5) - ≥98% , CAS No.141942-85-0

CAS: 141942-85-0 Cat. No.: E121627 Molecular Weight: 157.17 Beilstein Registry Number: 1764513 EC Number: 604-264-3

GRADE & PURITY ≥98%

Synonyms

(R)-4-cyano-3-hydroxybutyric acid, ethyl ester | AC-6759 | (R)-(-)-ETHYL 4-CYANO-3-HYDROXYBUTYRATE | (R)-(-)-4-Cyano-3-hydroxybutyric Acid Ethyl Ester | MFCD00270839 | (r)-ethyl 4-cyano-3-hydroxybutanoate | ethyl-(r)-4-cyano-3-hydroxy butanoate | (R)-4-Cy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(R)-4-cyano-3-hydroxybutyric acid, ethyl ester | AC-6759 | (R)-(-)-ETHYL 4-CYANO-3-HYDROXYBUTYRATE | (R)-(-)-4-Cyano-3-hydroxybutyric Acid Ethyl Ester | MFCD00270839 | (r)-ethyl 4-cyano-3-hydroxybutanoate | ethyl-(r)-4-cyano-3-hydroxy butanoate | (R)-4-Cy

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504761044
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761044
• Canonical Smiles: CCOC(=O)CC(CC#N)O
• IUPAC Name: ethyl (3R)-4-cyano-3-hydroxybutanoate
• InChIKey: LOQFROBMBSKWQY-ZCFIWIBFSA-N
• INCHI: 1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
• Isomeric SMILES: CCOC(=O)C[C@@H](CC#N)O
• WGK Germany: 1
• Alternate CAS: 312745-91-8
• Molecular Weight: 157.17
• Beilstein: 1764513
• Reaxy-Rn: 1764513
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1764513&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Secondary alcohols Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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: 1.448
• Specific Rotation[α]: -5°, neat
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110°(230°F)
• Boil Point(°C): 270°C
• Molecular Weight: 157.170 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 157.074 Da
• Monoisotopic Mass: 157.074 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1