L-(+)-Mandelato de etilo - ≥98% , CAS No.13704-09-1

CAS: 13704-09-1 Cat. No.: E156466 Fórmula: C₁₀H₁₂O₃ Peso molecular: 180.2

GRADE & PURITY ≥98%

Synonyms

Éster etílico do ácido L|-(+)-mandélico

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Éster etílico do ácido L | -(+)-mandélico

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488195919
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195919
• Sorrisos canónicos: CCOC(=O)C(C1=CC=CC=C1)O
• IUPAC Name: ethyl (2S)-2-hydroxy-2-phenylacetate
• InChIKey: SAXHIDRUJXPDOD-VIFPVBQESA-N
• INCHI: 1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m0/s1
• SMILES isoméricas: CCOC(=O)[C@H](C1=CC=CC=C1)O
• WGK Alemanha: 3
• Peso molecular: 180.2
• Reaxy-Rn: 975233
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=975233&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: ethyl hydroxy(phenyl)acetate

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

Propriedades químicas e físicas

• Rotação específica [α]: 137° (C=1,CHCl3)
• Ponto de inflamação (°F): >235.4 °F
• Ponto de inflamação (°C): >113 °C
• Ponto de ebulição (°C): 107°C/4mmHg(lit.)
• Ponto de fusão (°C): 28 °C
• Peso molecular: 180.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 13704-09-1, the molecular formula is C10H12O3, and the molecular weight is 180.2 g/mol. InChIKey SAXHIDRUJXPDOD-VIFPVBQESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.