3',5'-Diacetoxyacetophenone - ≥98%(GC) , CAS No.35086-59-0

CAS: 35086-59-0 Cat. No.: D156022 分子式: C₁₂H₁₂O₅ 分子量: 236.22 Beilstein Registry Number: 8(2)301 EC番号: 252-354-2

GRADE & PURITY ≥98%(GC)

Synonyms

(3-acetyl-5-acetyloxyphenyl) acetate | acetic acid (3-acetyl-5-acetyloxyphenyl) ester | ETHANONE, 1-(3,5-BIS(ACETYLOXY)PHENYL)- | (3-acetoxy-5-acetyl-phenyl) acetate | Ethanone, 1-[3,5-bis(acetyloxy)phenyl]- | DTXSID90188583 | AKOS015837946 | 3',5'-Diacet

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

(3-acetyl-5-acetyloxyphenyl) acetate | acetic acid (3-acetyl-5-acetyloxyphenyl) ester | ETHANONE, 1-(3,5-BIS(ACETYLOXY)PHENYL)- | (3-acetoxy-5-acetyl-phenyl) acetate | Ethanone, 1-[3,5-bis(acetyloxy)phenyl]- | DTXSID90188583 | AKOS015837946 | 3',5'-Diacet

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488191072
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488191072
• カノニカル・スマイル: CC(=O)C1=CC(=CC(=C1)OC(=O)C)OC(=O)C
• IUPAC Name: (3-acetyl-5-acetyloxyphenyl) acetate
• InChIKey: QODJHYBESCIPOG-UHFFFAOYSA-N
• INCHI: 1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3
• 異性体SMILES: CC(=O)C1=CC(=CC(=C1)OC(=O)C)OC(=O)C
• 分子量: 236.22
• Beilstein: 8(2)301
• Reaxy-Rn: 3140104
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3140104&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenol esters Acetophenones Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenol ester - Acetophenone - Phenoxy compound - Aryl alkyl ketone - Benzoyl - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

化学的性質と物理的性質

• 融点（°C）: 93 °C
• 分子量: 236.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 236.068 Da
• Monoisotopic Mass: 236.068 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 299.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 35086-59-0, the molecular formula is C12H12O5, and the molecular weight is 236.22 g/mol. InChIKey QODJHYBESCIPOG-UHFFFAOYSA-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.