(R)-(−)-2,2-Dimethyl-5-oxo-1,3-dioxolane-4-acetic acid - ≥95% , CAS No.113278-68-5

CAS: 113278-68-5 Cat. No.: R467050 Molecular Weight: 174.15 EC Number: 627-843-2 PubChem CID: 10844960

GRADE & PURITY ≥95%

Synonyms

(r)-2,2-dimethyl-5-oxo-1,3-dioxolane-4-acetic acid | 2-((R)-2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid | 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid | AKOS015893968 | IDQOCLIWDMZKBZ-SCSAIBSYSA-N | AT10699 | BS-51226 | EN300-746691 | (r)

Storage

Room temperature

Overview

Description

(R)-(−)-2,2-Dimethyl-5-oxo-1,3-dioxolane-4-acetic acid can be used as an intermediate/starting material in the synthesis of (R)-isoserine, a glukagon receptor antagonist, blepharismone, and pheromone ofBlepharisma japonicum.

Specifications

Synonyms

(r)-2, 2-dimethyl-5-oxo-1, 3-dioxolane-4-acetic acid | 2-((R)-2, 2-Dimethyl-5-oxo-1, 3-dioxolan-4-yl)acetic acid | 2-[(4R)-2, 2-dimethyl-5-oxo-1, 3-dioxolan-4-yl]acetic acid | AKOS015893968 | IDQOCLIWDMZKBZ-SCSAIBSYSA-N | AT10699 | BS-51226 | EN300-746691 | (r)

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196851
• Canonical Smiles: CC1(OC(C(=O)O1)CC(=O)O)C
• IUPAC Name: 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
• InChIKey: IDQOCLIWDMZKBZ-SCSAIBSYSA-N
• INCHI: 1S/C7H10O5/c1-7(2)11-4(3-5(8)9)6(10)12-7/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
• Isomeric SMILES: CC1(O[C@@H](C(=O)O1)CC(=O)O)C
• PubChem CID: 10844960
• Molecular Weight: 174.15

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-dioxolanes Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - Dicarboxylic acid or derivatives - Meta-dioxolane - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - 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

• Sensitivity: Moisture sensitive
• Specific Rotation[α]: −3.5°
• Melt Point(°C): 108-112 °C
• Molecular Weight: 174.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 174.053 Da
• Monoisotopic Mass: 174.053 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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