4-Mercapto-4-methyl-2-pentanone - ≥98% , CAS No.19872-52-7

CAS: 19872-52-7 Cat. No.: M102896 Molecular Weight: 132.22 EC Number: 243-386-8

GRADE & PURITY ≥98%

Synonyms

Q27147464 | J-012835 | DTXSID8051839 | LMFA12000335 | M3271 | 9524RG5ZQL | Boc- | A925051 | MFCD00085208 | SCHEMBL236736 | 4-4 - mercaptoacetic - methyl ketone - 2 - e | AKOS006283682 | 4-MMP | 4-Sulfanyl-4-methylpentan-2-one | 2-MERCAPTO-2-METHYLPENTAN-4

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Application：

4-Mercapto-4-methyl-2-pentanone is one of the most strongly contributing odorants in the volatile fraction of a Japanese green tea (sen-cha) infusion, and on the basis of the results of an aroma extract dilution analysis. 4-mercapto-4-methyl-2-pentanone in the grapefruit/sulfury group was found in reconstituted concentrate after thermal concentration.

Specifications

Synonyms

Q27147464 | J-012835 | DTXSID8051839 | LMFA12000335 | M3271 | 9524RG5ZQL | Boc- | A925051 | MFCD00085208 | SCHEMBL236736 | 4-4 - mercaptoacetic - methyl ketone - 2 - e | AKOS006283682 | 4-MMP | 4-Sulfanyl-4-methylpentan-2-one | 2-MERCAPTO-2-METHYLPENTAN-4

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755930
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755930
• Canonical Smiles: CC(=O)CC(C)(C)S
• IUPAC Name: 4-methyl-4-sulfanylpentan-2-one
• InChIKey: QRNZMFDCKKEPSX-UHFFFAOYSA-N
• INCHI: 1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
• Isomeric SMILES: CC(=O)CC(C)(C)S
• Molecular Weight: 132.22
• Reaxy-Rn: 1699508
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699508&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Alkylthiols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Alkylthiol - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• External Descriptors: Oxygenated hydrocarbons

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.
• Molecular Weight: 132.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 132.061 Da
• Monoisotopic Mass: 132.061 Da
• Topological Polar Surface Area: 18.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 96.700
• 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. Liru Cui, Huiming Lin, Chunyu Yang, Xiao Han, Ting Zhang, Fengyu Qu.  (2014)  Synthesis of Multifunctional Fe3O4@mSiO2@Au Core–Shell Nanocomposites for pH-Responsive Drug Delivery.  EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,  2014  (36): (6156-6164).  [PMID:] [10.1002/ejic.201402671]