Isopropyl methanesulfonate - ≥97% , CAS No.926-06-7

CAS: 926-06-7 Cat. No.: I304987 Molecular Weight: 138.19 EC Number: 213-132-0

GRADE & PURITY ≥97%

Synonyms

Isopropyl methanesulfate | AKOS015852416 | ISOPROPYL METHANESULFONATE | Q27289509 | Isopropyl methanesulphonate | propan-2-yl methanesulfonate | BRN 1750157 | DTXSID8031497 | NCGC00090722-01 | HSDB 5519 | UNII-T0K2TXY26B | CAS-926-06-7 | Isopropyl mesylat

Storage

Room temperature,Cool

Shipped In

Normal

Specifications

Synonyms

Isopropyl methanesulfate | AKOS015852416 | ISOPROPYL METHANESULFONATE | Q27289509 | Isopropyl methanesulphonate | propan-2-yl methanesulfonate | BRN 1750157 | DTXSID8031497 | NCGC00090722-01 | HSDB 5519 | UNII-T0K2TXY26B | CAS-926-06-7 | Isopropyl mesylat

Specifications & Purity

≥97%

Storage

Room temperature, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)OS(=O)(=O)C
• IUPAC Name: propan-2-yl methanesulfonate
• InChIKey: SWWHCQCMVCPLEQ-UHFFFAOYSA-N
• INCHI: 1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
• Isomeric SMILES: CC(C)OS(=O)(=O)C
• Molecular Weight: 138.19
• Reaxy-Rn: 1750157
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1750157&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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.42
• Flash Point(°C): 104 °C
• Boil Point(°C): 82°C
• Melt Point(°C): 5.5-6.5°C
• Molecular Weight: 138.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 138.035 Da
• Monoisotopic Mass: 138.035 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 139.000
• 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

References

1. Qianqian Niu, Xiaopeng Yue, Zhenghong Guo, Hongqiang Yan, Zhengping Fang, Juan Li.  (2022)  Flame retardant bamboo fiber reinforced polylactic acid composites regulated by interfacial phosphorus-silicon aerogel.  POLYMER,      [PMID:] [10.1016/j.polymer.2022.124961]

2. Qianqian Niu, Xiaopeng Yue, Zhenghong Guo, Zhengping Fang, Juan Li.  (2022)  Strengthening and flame retarding effect of bamboo fiber modified by silica aerogel on polylactic acid composites.  CONSTRUCTION AND BUILDING MATERIALS,      [PMID:] [10.1016/j.conbuildmat.2022.127696]