2,2,5-Trimethyl-1,3-dioxane-5-carboxylic Acid - ≥95% , CAS No.16837-14-2

CAS: 16837-14-2 Cat. No.: T343557 Molecular Weight: 174.19 EC Number: 688-456-2 PubChem CID: 11355776

GRADE & PURITY ≥95%

Synonyms

WZEWDEAIHCUMKY-UHFFFAOYSA-N | MFCD08272187 | 2,2,5-trimethyl-(1,3)dioxane-5-carboxylic acid | 2,2,5-trimethyl-1,3-dioxane-5-carboxylic Acid | 2,2,5-trimethyl-1,3-dioxane5-carboxylic acid | FT-0675619 | 2,2,5-trimethyl-1,3-dioxane-5-carboxylicAcid | J-0104

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

2,2,5-Trimethyl-1,3-dioxane-5-carboxylic Acid is a heterocyclic compound that may be useful as a synthetic intermediate or other research applications.

Specifications

Synonyms

WZEWDEAIHCUMKY-UHFFFAOYSA-N | MFCD08272187 | 2, 2, 5-trimethyl-(1, 3)dioxane-5-carboxylic acid | 2, 2, 5-trimethyl-1, 3-dioxane-5-carboxylic Acid | 2, 2, 5-trimethyl-1, 3-dioxane5-carboxylic acid | FT-0675619 | 2, 2, 5-trimethyl-1, 3-dioxane-5-carboxylicAcid | J-0104

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(OCC(CO1)(C)C(=O)O)C
• IUPAC Name: 2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid
• InChIKey: WZEWDEAIHCUMKY-UHFFFAOYSA-N
• INCHI: 1S/C8H14O4/c1-7(2)11-4-8(3,5-12-7)6(9)10/h4-5H2,1-3H3,(H,9,10)
• Isomeric SMILES: CC1(OCC(CO1)(C)C(=O)O)C
• PubChem CID: 11355776
• Molecular Weight: 174.19

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: 1,3-dioxanes Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - Meta-dioxane - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - 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

• Solubility: Soluble in Dichloromethane, Ether and Methanol
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 108-111°C (lit.)
• Molecular Weight: 174.190 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.089 Da
• Monoisotopic Mass: 174.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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