D-(-)-Mandelic Acid Ethyl Ester - ≥98%(GC) , CAS No.10606-72-1

CAS: 10606-72-1 Cat. No.: E156470 Molecular Weight: 180.2

GRADE & PURITY ≥98%(GC)

Synonyms

_x000D_Ethyl (R)-(-)-Mandelate | MFCD00064248 | Benzeneacetic acid, .alpha.-hydroxy-, ethyl ester, (R)- | ethyl (2R)-2-hydroxy-2-phenylacetate | ethyl (R)-(-)-2-hydroxy-2-phenylacetate | CHEBI:78406 | SCHEMBL3266292 | Ethyl (R)-(-)-mandelate, 99%, optical

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

_x000D_Ethyl (R)-(-)-Mandelate | MFCD00064248 | Benzeneacetic acid, .alpha.-hydroxy-, ethyl ester, (R)- | ethyl (2R)-2-hydroxy-2-phenylacetate | ethyl (R)-(-)-2-hydroxy-2-phenylacetate | CHEBI:78406 | SCHEMBL3266292 | Ethyl (R)-(-)-mandelate, 99%, optical

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488195918
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195918
• Canonical Smiles: CCOC(=O)C(C1=CC=CC=C1)O
• IUPAC Name: ethyl (2R)-2-hydroxy-2-phenylacetate
• InChIKey: SAXHIDRUJXPDOD-SECBINFHSA-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-/m1/s1
• Isomeric SMILES: CCOC(=O)[C@@H](C1=CC=CC=C1)O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Specific Rotation[α]: -138° (C=1,CHCl3)
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Melt Point(°C): 29 °C
• Molecular Weight: 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