3-(Metiltio)butiraldehído - ≥96% , CAS No.16630-52-7

CAS: 16630-52-7 Cat. No.: M102934 Peso molecular: 118.2 Beilstein Registry Number: 1(4)3988 Número EC: 240-678-7

GRADE & PURITY ≥96%

Synonyms

STR05487 | 1B27G5W046 | AKOS015897413 | 3-metilsulfanilbutanal | Q27252177 | 3-metiltiobutilbutiraldehído | Fema 3374 | .BETA.-(METILTIO)BUTIRALDEHIDO | D91557 | 3-(Metiltio)butanal | 3-metiltiobutanal | 3-(Metiltio)butanal, >=96%, FG | MFCD00036622

Storage

Conservar a 2-8°C,cargado con argón

Shipped In

Hielo húmedo

Specifications

Sinónimos

STR05487 | 1B27G5W046 | AKOS015897413 | 3-metilsulfanilbutanal | Q27252177 | 3-metiltiobutilbutiraldehído | Fema 3374 | .BETA.-(METILTIO)BUTIRALDEHIDO | D91557 | 3-(Metiltio)butanal | 3-metiltiobutanal | 3-(Metiltio)butanal, >=96%, FG | MFCD00036622

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, cargado con argón

Enviado en

Hielo húmedo

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CC(CC=O)SC
• IUPAC Name: 3-methylsulfanylbutanal
• InChIKey: NCBDFIPMWRKPDU-UHFFFAOYSA-N
• INCHI: 1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
• Isómeros SMILES: CC(CC=O)SC
• WGK Alemania: 3
• Peso molecular: 118.2
• Beilstein: 1(4)3988
• Reaxy-Rn: 1740324
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740324&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Alpha-hydrogen aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Alpha-hydrogen aldehydes
• Alternative Parents: Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydrogen aldehyde - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
• 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

Propiedades químicas y físicas

• Sensibilidad: Air sensitive. Heat sensitive
• Índice de refracción: 1.476
• Punto de inflamación (°F): 143.6℉
• Punto de inflamación (°C): 62°C
• Punto de ebullición (°C): 62-64℃/10 mm Hg
• Peso molecular: 118.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 54.000
• 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

Referencias

1. Pei Yu, Yini Yang, Jinyuan Sun, Xiao Jia, Chang Zheng, Qi Zhou, Fenghong Huang.  (2021)  Identification of volatile sulfur-containing compounds and the precursor of dimethyl sulfide in cold-pressed rapeseed oil by GC–SCD and UPLC–MS/MS.  FOOD CHEMISTRY,      [PMID:34399272] [10.1016/j.foodchem.2021.130741]