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

CAS: 35086-59-0 Cat. No.: D156022 Summenformel: C₁₂H₁₂O₅ Molekulargewicht: 236.22 Beilstein Registry Number: 8(2)301 EG-Nummer: 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

Synonyme

(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

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488191072
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191072
• Kanonisches Lächeln: 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
• Isomere SMILES: CC(=O)C1=CC(=CC(=C1)OC(=O)C)OC(=O)C
• Molekulargewicht: 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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 93 °C
• Molekulargewicht: 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

Häufig gestellte Fragen

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.