Glycidyl 4-tert-Butylbenzoate - ≥90%(GC) , CAS No.59313-58-5

CAS: 59313-58-5 Cat. No.: G156837 Molecular Weight: 234.3

GRADE & PURITY ≥90%(GC)

Synonyms

DTXSID60346517 | NOWVDELPZQQGIG-UHFFFAOYSA-N | B1387 | AKOS000276054 | oxiran-2-ylmethyl 4-tert-butylbenzoate | D88796 | oxiran-2-ylmethyl 4-(tert-butyl)benzoate | MFCD00145184 | 2-Oxiranylmethyl 4-tert-butylbenzoate # | A923327 | AKOS016041671 | 2,3-Epox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID60346517 | NOWVDELPZQQGIG-UHFFFAOYSA-N | B1387 | AKOS000276054 | oxiran-2-ylmethyl 4-tert-butylbenzoate | D88796 | oxiran-2-ylmethyl 4-(tert-butyl)benzoate | MFCD00145184 | 2-Oxiranylmethyl 4-tert-butylbenzoate # | A923327 | AKOS016041671 | 2, 3-Epox

Specifications & Purity

≥90%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥90%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)OCC2CO2
• IUPAC Name: oxiran-2-ylmethyl 4-tert-butylbenzoate
• InChIKey: NOWVDELPZQQGIG-UHFFFAOYSA-N
• INCHI: 1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)13(15)17-9-12-8-16-12/h4-7,12H,8-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)OCC2CO2
• Molecular Weight: 234.3
• Reaxy-Rn: 7373631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7373631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenylpropanes Benzoyl derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Phenylpropane - Benzoyl - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: Air Sensitive
• Refractive Index: 1.52
• Flash Point(°F): 173°C(lit.)
• Flash Point(°C): 173°C(lit.)
• Molecular Weight: 234.290 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 234.126 Da
• Monoisotopic Mass: 234.126 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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