3-Mercapto-2-butanone - ≥98%, contains 0.1% Calcium carbonate as inhibitor , CAS No.40789-98-8

CAS: 40789-98-8 Cat. No.: M102955 Molecular Weight: 104.17 Beilstein Registry Number: 1(4)3993 EC Number: 255-082-2

GRADE & PURITY ≥98%, contains 0.1% Calcium carbonate as inhibitor

Synonyms

MFCD00085206 | 3-sulfanylbutan-2-one | FT-0615947 | 4-01-00-03993 (Beilstein Handbook Reference) | 3-sulanylbutan-2-one | EN300-93727 | 3-mercapto-2- butanone | Mercapto-3 butanone-2 | 2-BUTANONE, 3-MERCAPTO- | AKOS015897447 | UNII-99G79565PJ | D91540 | 3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Mercapto-2-butanone is a sulfur-containing flavor compound mainly found in meat and meat products.It is formed by the Maillard reaction between sugars and cysteine or thiamin, which are known precursors for meat-like flavorings.

Specifications

Synonyms

MFCD00085206 | 3-sulfanylbutan-2-one | FT-0615947 | 4-01-00-03993 (Beilstein Handbook Reference) | 3-sulanylbutan-2-one | EN300-93727 | 3-mercapto-2- butanone | Mercapto-3 butanone-2 | 2-BUTANONE, 3-MERCAPTO- | AKOS015897447 | UNII-99G79565PJ | D91540 | 3

Specifications & Purity

≥98%, contains 0.1% Calcium carbonate as inhibitor

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C(=O)C)S
• IUPAC Name: 3-sulfanylbutan-2-one
• InChIKey: XLMPYCGSRHSSSX-UHFFFAOYSA-N
• INCHI: 1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
• Isomeric SMILES: CC(C(=O)C)S
• WGK Germany: 3
• RTECS: EL9050000
• UN Number: 1993
• Molecular Weight: 104.17
• Beilstein: 1(4)3993
• Reaxy-Rn: 1737689
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737689&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: 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: Heat & Air sensitive
• Refractive Index: 1.48
• Flash Point(°F): 47 °C
• Flash Point(°C): 47°C
• Boil Point(°C): 48-49°C
• Molecular Weight: 104.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 104.03 Da
• Monoisotopic Mass: 104.03 Da
• Topological Polar Surface Area: 18.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 60.600
• 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

References

1. Xuemei Li, Wenhua Ji, Rongyu Wang, Lidan Zhang, Ran Miao, Shenling Wang.  (2022)  Imprinted covalent organic frameworks prepared by thiol-ene click reaction for selective solid-phase microextraction of aminoglycosides from milk and honey.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.108087]

2. Yunyan Li, Tong Yan, Wenya Chang, Chongjiang Cao, Dawei Deng.  (2019)  Fabricating an intelligent cell-like nano-prodrug via hierarchical self-assembly based on the DNA skeleton for suppressing lung metastasis of breast cancer.  Biomaterials Science,  7  (9): (3652-3661).  [PMID:31169833] [10.1039/C9BM00630C]

3. Shengqiang Zhou, Tianliang Lu, Lipeng Zhou, Xiaomei Yang.  (2025)  Confined Gold Nanoparticles in Sn-Beta Zeolite via Molecule Linkage Strategy: An Efficient and Stable Catalyst for Conversion of Glycerol to Methyl Lactate.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.5c01890]