Ethyl (R)-(-)-2-hydroxy-4-phenylbutyrate - ≥98% , CAS No.90315-82-5

CAS: 90315-82-5 Cat. No.: E119769 Formula: C₁₂H₁₆O₃ Peso molecolare: 208.26 Numero EC: 618-525-4

GRADE & PURITY ≥98%

Synonyms

DTXSID20370015 | QP7IWH2QOX | SCHEMBL614649 | ZJYKSSGYDPNKQS-LLVKDONJSA-N | InChI=1/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1 | MFCD00077794 | Ethyl (R)-2-Hydroxy-4-phenylbutyrate | ethyl (R)-2-hydroxy-4-phenylbut

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

DTXSID20370015 | QP7IWH2QOX | SCHEMBL614649 | ZJYKSSGYDPNKQS-LLVKDONJSA-N | InChI=1/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1 | MFCD00077794 | Ethyl (R)-2-Hydroxy-4-phenylbutyrate | ethyl (R)-2-hydroxy-4-phenylbut

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504761039
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761039
• Sorrisi canonici: CCOC(=O)C(CCC1=CC=CC=C1)O
• IUPAC Name: ethyl (2R)-2-hydroxy-4-phenylbutanoate
• InChIKey: ZJYKSSGYDPNKQS-LLVKDONJSA-N
• INCHI: 1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1
• Isomeri SMILES: CCOC(=O)[C@@H](CCC1=CC=CC=C1)O
• Peso molecolare: 208.26
• Reaxy-Rn: 2582239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2582239&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Monosaccharides Benzene and substituted derivatives Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Descrizione: 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

Obiettivi associati (non umani)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di infiammabilità (°C): 150°C
• Punto di ebollizione (°C): 120°C/1mmHg
• Peso molecolare: 208.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.11 Da
• Monoisotopic Mass: 208.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 185.000
• 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