Isobutyl p-toluenesulfonate - ≥96% , CAS No.4873-56-7

CAS: 4873-56-7 Cat. No.: I346016 Molecular Weight: 228.31 EC Number: 678-884-8

GRADE & PURITY ≥96%

Synonyms

DTXSID20964110 | NSC 214493 | AKOS015962040 | Isobutyl 4-methylbenzenesulfonate | CCRIS 9147 | 2-methylpropyl 4-methylbenzene-1-sulfonate | Isobutylp-toluenesulfonate | isopropylmethyl tosylate | p-Toluenesulfonic acid, isobutyl ester | Benzenesulfonic ac

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

DTXSID20964110 | NSC 214493 | AKOS015962040 | Isobutyl 4-methylbenzenesulfonate | CCRIS 9147 | 2-methylpropyl 4-methylbenzene-1-sulfonate | Isobutylp-toluenesulfonate | isopropylmethyl tosylate | p-Toluenesulfonic acid, isobutyl ester | Benzenesulfonic ac

Specifications & Purity

≥96%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C
• IUPAC Name: 2-methylpropyl 4-methylbenzenesulfonate
• InChIKey: QIMRPGAQCKHRKB-UHFFFAOYSA-N
• INCHI: 1S/C11H16O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C
• Molecular Weight: 228.31
• Reaxy-Rn: 2214536
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214536&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic 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: Moisture sensitive
• Refractive Index: n20D1.5025
• Boil Point(°C): ~329.1° C at 760 mmHg (Predicted)
• Melt Point(°C): 98.70° C (Predicted)
• Molecular Weight: 228.310 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.082 Da
• Monoisotopic Mass: 228.082 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 269.000
• 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