Ethyl 3,5-dimethylisoxazole-4-carboxylate - ≥97% , CAS No.17147-42-1

CAS: 17147-42-1 Cat. No.: E138363 Molecular Weight: 169.18

GRADE & PURITY ≥97%

Synonyms

8K-591S | HMS1732J05 | 4-carboethoxy-3,5-dimethylisoxazole | 4-carboethoxy-3,5-dimethyl-isoxazole | EN300-16191 | AKOS001079490 | J-520831 | BB 0258843 | BBL039653 | Ethyl 3,5-Dimethyl-isoxazole-4-carboxylate | ethyl 3,5-dimethylisoxazole-4-carboxylate |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

8K-591S | HMS1732J05 | 4-carboethoxy-3, 5-dimethylisoxazole | 4-carboethoxy-3, 5-dimethyl-isoxazole | EN300-16191 | AKOS001079490 | J-520831 | BB 0258843 | BBL039653 | Ethyl 3, 5-Dimethyl-isoxazole-4-carboxylate | ethyl 3, 5-dimethylisoxazole-4-carboxylate |

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: CCOC(=O)C1=C(ON=C1C)C
• IUPAC Name: ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
• InChIKey: OQRHVDXUJAQVNT-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO3/c1-4-11-8(10)7-5(2)9-12-6(7)3/h4H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=C(ON=C1C)C
• Molecular Weight: 169.18
• Reaxy-Rn: 123720
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=123720&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Isoxazole - Carboxylic acid ester - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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
• Refractive Index: 1.46
• Flash Point(°C): 97 °C
• Boil Point(°C): 220 °C
• Molecular Weight: 169.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 169.074 Da
• Monoisotopic Mass: 169.074 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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