Isobutyl Methanesulfonate - ≥98%(GC) , CAS No.16156-53-9

CAS: 16156-53-9 Cat. No.: I305089 Molecular Weight: 152.21 EC Number: 812-808-8

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL776575 | METHANESULFONIC ACID, ISOBUTYL ESTER | X7Y6L6AB2M | METHANESULPHONIC ACID, ISOBUTYL ESTER | PZMKMCFRTKGVOL-UHFFFAOYSA-N | ISOBUTYL METHANESULPHONATE | EN300-383257 | Methanesulfonic acid, 2-methylpropyl ester | Isobutyl methanesulfonate |

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

SCHEMBL776575 | METHANESULFONIC ACID, ISOBUTYL ESTER | X7Y6L6AB2M | METHANESULPHONIC ACID, ISOBUTYL ESTER | PZMKMCFRTKGVOL-UHFFFAOYSA-N | ISOBUTYL METHANESULPHONATE | EN300-383257 | Methanesulfonic acid, 2-methylpropyl ester | Isobutyl methanesulfonate |

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504756812
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756812
• Canonical Smiles: CC(C)COS(=O)(=O)C
• IUPAC Name: 2-methylpropyl methanesulfonate
• InChIKey: PZMKMCFRTKGVOL-UHFFFAOYSA-N
• INCHI: 1S/C5H12O3S/c1-5(2)4-8-9(3,6)7/h5H,4H2,1-3H3
• Isomeric SMILES: CC(C)COS(=O)(=O)C
• Molecular Weight: 152.21
• Reaxy-Rn: 1753435
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753435&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acid esters
• Alternative Parents: Sulfonic acid esters Sulfonyls Methanesulfonates Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Methanesulfonate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
• 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

• Refractive Index: 1.43
• Flash Point(°C): 97 °C
• Boil Point(°C): 53°C|1mmHg(lit.)
• Molecular Weight: 152.210 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 152.051 Da
• Monoisotopic Mass: 152.051 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 152.000
• 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