(S)-3-Benzyloxy-2-hydroxypropionic acid methyl ester - ≥95% , CAS No.127744-28-9

CAS: 127744-28-9 Cat. No.: S1362167 분자식: C₁₁H₁₄O₄ 분자량: 210.23 EC 번호: 676-078-0 PubChem CID: 40428253

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: COC(=O)C(COCC1=CC=CC=C1)O
• IUPAC Name: methyl (2S)-2-hydroxy-3-phenylmethoxypropanoate
• InChIKey: ACBWWWIGOQIBMS-JTQLQIEISA-N
• INCHI: 1S/C11H14O4/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-/m0/s1
• 이성체 SMILES: COC(=O)[C@H](COCC1=CC=CC=C1)O
• PubChem CID: 40428253
• 분자량: 210.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Sugar acids and derivatives Monosaccharides Methyl esters Secondary alcohols Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Glyceric_acid - Sugar acid - Monosaccharide - Methyl ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Alcohol - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

화학 및 물리적 특성

• 분자량: 210.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 210.089 Da
• Monoisotopic Mass: 210.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 187.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 127744-28-9, the molecular formula is C11H14O4, and the molecular weight is 210.23 g/mol. InChIKey ACBWWWIGOQIBMS-JTQLQIEISA-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.