2,2,5-Trimethyl-1,3-dioxane-4,6-dione - ≥97% , CAS No.3709-18-0

CAS: 3709-18-0 Cat. No.: W134638 Molecular Weight: 158.15 Beilstein Registry Number: 124044 EC Number: 223-050-7 PubChem CID: 77299

GRADE & PURITY ≥97%

Synonyms

2,2,5-Trimethyl-1,3-dioxane-4,6-dione | MFCD00006637 | EINECS 223-050-7 | NSC233870 | NSC-233870 | Methyl Meldrum's acid | UNII-K6BV95MJT8 | 1,3-Dioxane-4,6-dione, 2,2,5-trimethyl- | K6BV95MJT8 | SCHEMBL146063 | KJMCAXYHYPDRAV-UHFFFAOYSA-AMY7670 | 2,2,5-t

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

X-ray irradiated single crystals of 2,2,5-trimethyl-1,3-dioxane-4,6-dione have been investigated by electron spin resonance (ESR), electron nuclear double resonance (ENDOR) and electron-electron double resonance (ELDOR) spectra.

Specifications

Synonyms

2, 2, 5-Trimethyl-1, 3-dioxane-4, 6-dione | MFCD00006637 | EINECS 223-050-7 | NSC233870 | NSC-233870 | Methyl Meldrum's acid | UNII-K6BV95MJT8 | 1, 3-Dioxane-4, 6-dione, 2, 2, 5-trimethyl- | K6BV95MJT8 | SCHEMBL146063 | KJMCAXYHYPDRAV-UHFFFAOYSA-AMY7670 | 2, 2, 5-t

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1C(=O)OC(OC1=O)(C)C
• IUPAC Name: 2,2,5-trimethyl-1,3-dioxane-4,6-dione
• InChIKey: KJMCAXYHYPDRAV-UHFFFAOYSA-N
• INCHI: 1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
• Isomeric SMILES: CC1C(=O)OC(OC1=O)(C)C
• WGK Germany: 3
• PubChem CID: 77299
• Molecular Weight: 158.15
• Beilstein: 124044

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Dicarboxylic acids and derivatives 1,3-dioxanes 1,3-dicarbonyl compounds Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Meta-dioxane - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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): 111-114°C
• Molecular Weight: 158.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 158.058 Da
• Monoisotopic Mass: 158.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 186.000
• 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