Methyl 2-methylglycidate , CAS No.58653-97-7

CAS: 58653-97-7 Cat. No.: M350373 Molecular Weight: 116.12 EC Number: 627-566-7

Synonyms

Oxiranecarboxylic acid, 2-methyl-, methyl ester | ZB1088 | Methyl 2-methylglycidate, 99% | methyl 2-methyloxirane-2-carboxylate | AKOS015906009 | Z1255365078 | 1,3,4,5-tetrahydropyrido[4,3-b]indole-2,8-dicarboxylicacid2-tert-butylester | EN300-135028 | D7

Storage

Room temperature

Shipped In

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Specifications

Synonyms

Oxiranecarboxylic acid, 2-methyl-, methyl ester | ZB1088 | Methyl 2-methylglycidate, 99% | methyl 2-methyloxirane-2-carboxylate | AKOS015906009 | Z1255365078 | 1, 3, 4, 5-tetrahydropyrido[4, 3-b]indole-2, 8-dicarboxylicacid2-tert-butylester | EN300-135028 | D7

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(CO1)C(=O)OC
• IUPAC Name: methyl 2-methyloxirane-2-carboxylate
• InChIKey: OSYXXQUUGMLSGE-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3
• Isomeric SMILES: CC1(CO1)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 116.12
• Reaxy-Rn: 109471
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109471&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Epoxides
      • Subclass Oxirane carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Epoxides
• Subclass: Oxirane carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxirane carboxylic acids
• Alternative Parents: Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxirane carboxylic acid - Methyl ester - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxirane carboxylic acids. These are compounds containing an oxirane ring bearing a carboxylic acid group.
• 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

Associated Targets(non-human)

Cpt1a Carnitine palmitoyltransferase 1A (532 Activities)

Discover Target: Cpt1a

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 129.2 °F
• Flash Point(°C): 54 °C
• Boil Point(°C): 62-65° C (lit.) at 32 mmHg
• Molecular Weight: 116.110 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 121.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1