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

CAS: 35086-59-0 Cat. No.: D156022 Molecular Weight: 236.22 Beilstein Registry Number: 8(2)301 EC Number: 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

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

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488191072
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191072
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)C1=CC(=CC(=C1)OC(=O)C)OC(=O)C
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

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

Chemical and Physical Properties

• Melt Point(°C): 93 °C
• Molecular Weight: 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