1,3-Diacetoxyacetone - ≥98% , CAS No.6946-10-7

CAS: 6946-10-7 Cat. No.: D154401 Formula: C₇H₁₀O₅ Molecular Weight: 174.15

GRADE & PURITY ≥98%

Synonyms

NSC53175 | NSC-53175 | PZVCVSQSQHGBNE-UHFFFAOYSA-N | DTXSID40287893 | 1,3-Diacetoxyacetone , | 2-oxopropane-1,3-diyl diacetate | MFCD01310655 | 2-oxopropane-1,3-diyldiacetate | 1,3-Diacetoxyacetone | 1,3-Dihydroxy-2-propanone diacetate | D2843 | (3-acetyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC53175 | NSC-53175 | PZVCVSQSQHGBNE-UHFFFAOYSA-N | DTXSID40287893 | 1,3-Diacetoxyacetone , | 2-oxopropane-1,3-diyl diacetate | MFCD01310655 | 2-oxopropane-1,3-diyldiacetate | 1,3-Diacetoxyacetone | 1,3-Dihydroxy-2-propanone diacetate | D2843 | (3-acetyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488188957

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188957

Canonical Smiles

CC(=O)OCC(=O)COC(=O)C

IUPAC Name

(3-acetyloxy-2-oxopropyl) acetate

InChIKey

PZVCVSQSQHGBNE-UHFFFAOYSA-N

INCHI

1S/C7H10O5/c1-5(8)11-3-7(10)4-12-6(2)9/h3-4H2,1-2H3

Isomeric SMILES

CC(=O)OCC(=O)COC(=O)C

Molecular Weight

174.15

Reaxy-Rn

1777484

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1777484&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha-acyloxy carbonyl compounds
          • Level6 Alpha-acyloxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha-acyloxy carbonyl compounds
• Direct Parent: Alpha-acyloxy ketones
• Alternative Parents: Monosaccharides Glycerone and derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-acyloxy ketone - Glycerone or derivatives - Monosaccharide - Dicarboxylic acid or derivatives - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 50 °C
• Molecular Weight: 174.150 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 174.053 Da
• Monoisotopic Mass: 174.053 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 6946-10-7, the molecular formula is C7H10O5, and the molecular weight is 174.15 g/mol. InChIKey PZVCVSQSQHGBNE-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.