4,4-Dimethyl-2-oxazoline - ≥97% , CAS No.30093-99-3

CAS: 30093-99-3 Cat. No.: D155260 Molecular Weight: 99.13 EC Number: 250-045-7

GRADE & PURITY ≥97%

Synonyms

A853656 | D2742 | T6Z768E669 | 4,4-dimethyl-5H-1,3-oxazole | AKOS005206768 | 4,4-Dimethyl-2-oxazoline | Ethyl-6-chloro-3-nicotinate | MFCD00014507 | UNII-T6Z768E669 | D90109 | InChI=1/C5H9NO/c1-5(2)3-7-4-6-5/h4H,3H2,1-2H3 | 4,5-Dihydro-4,4-dimethyloxazole

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4,4-Dimethyl-2-oxazoline is used in the fictionalization of a non-activated carbon-hydrogen bond.

Specifications

Synonyms

A853656 | D2742 | T6Z768E669 | 4, 4-dimethyl-5H-1, 3-oxazole | AKOS005206768 | 4, 4-Dimethyl-2-oxazoline | Ethyl-6-chloro-3-nicotinate | MFCD00014507 | UNII-T6Z768E669 | D90109 | InChI=1/C5H9NO/c1-5(2)3-7-4-6-5/h4H, 3H2, 1-2H3 | 4, 5-Dihydro-4, 4-dimethyloxazole

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756848
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756848
• Canonical Smiles: CC1(COC=N1)C
• IUPAC Name: 4,4-dimethyl-5H-1,3-oxazole
• InChIKey: KOAMXHRRVFDWRQ-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO/c1-5(2)3-7-4-6-5/h4H,3H2,1-2H3
• Isomeric SMILES: CC1(COC=N1)C
• Molecular Weight: 99.13
• Reaxy-Rn: 1209606
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209606&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Oxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Oxazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolines
• Alternative Parents: Imidoesters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxazoline - Imido ester - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
• 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: Hydrolyzes with water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.42
• Flash Point(°F): 33°F
• Flash Point(°C): 1°C(lit.)
• Boil Point(°C): 100°C(lit.)
• Molecular Weight: 99.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 99.0684 Da
• Monoisotopic Mass: 99.0684 Da
• Topological Polar Surface Area: 21.600 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 96.300
• 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