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

CAS: 90315-82-5 Cat. No.: E119769 Formule: C₁₂H₁₆O₃ Poids moléculaire: 208.26 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504761039

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504761039

Sourires canoniques

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

Isomères SMILES

CCOC(=O)[C@@H](CCC1=CC=CC=C1)O

Poids moléculaire

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
• 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

Cibles associées (non humaines)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°C): 150°C
• Point d'ébullition (°C): 120°C/1mmHg
• Poids moléculaire: 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