3-Methylthio-2-butanone - ≥98% , CAS No.53475-15-3

CAS: 53475-15-3 Cat. No.: M158808 Formule: C₅H₁₀OS Poids moléculaire: 118.19 Beilstein Registry Number: 1(4)3993 Numéro CE: 258-576-6

GRADE & PURITY ≥98%

Synonyms

3-methylsulanylbutan-2-one | DTXSID80866343 | 3-(METHYLTHIO)-2-BUTANONE, (+/-)- | AKOS009157612 | InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 | 3-(Methylthio)-2-butanone | InChI=1/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H | FT-0708001 | UNII-9B48E0787W | dextro,l

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

3-methylsulanylbutan-2-one | DTXSID80866343 | 3-(METHYLTHIO)-2-BUTANONE, (+/-)- | AKOS009157612 | InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 | 3-(Methylthio)-2-butanone | InChI=1/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H | FT-0708001 | UNII-9B48E0787W | dextro,l

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC(C(=O)C)SC
• IUPAC Name: 3-methylsulfanylbutan-2-one
• InChIKey: HFVLNCDRAMUMCC-UHFFFAOYSA-N
• INCHI: 1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3
• Isomères SMILES: CC(C(=O)C)SC
• Poids moléculaire: 118.19
• Beilstein: 1(4)3993
• Reaxy-Rn: 1741693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741693&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Dialkylthioether - Sulfenyl compound - Thioether - 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

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Indice de réfraction: 1.47
• Point d'éclair (°C): 44°C(lit.)
• Point d'ébullition (°C): 160°C
• Poids moléculaire: 118.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 118.045 Da
• Monoisotopic Mass: 118.045 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 70.500
• 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

Références

1. Linhui Feng, Heping Cui, Pusen Chen, Khizar Hayat, Xiaoming Zhang, Chi-Tang Ho.  (2022)  Promoted Formation of Pyrazines and Sulfur-Containing Volatile Compounds through Interaction of Extra-Added Glutathione or Its Constituent Amino Acids and Secondary Products of Thermally Degraded N-(1-Deoxy-d-ribulos-1-yl)-Glutathione.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:35838405] [10.1021/acs.jafc.2c02949]

2. Yimeng Ren, Longzhu Zhou, Chaohua Tang, Jing Li, Yujie Shi, Qingyu Zhao, Junmin Zhang, Yueyu Bai.  (2025)  Characterization of lipid distribution and volatile profile in high-marbling beef of Jiaxian Red cattle.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.107374]

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 53475-15-3, the molecular formula is C5H10OS, and the molecular weight is 118.19 g/mol. InChIKey HFVLNCDRAMUMCC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.