3-(Methylthio)butyraldehyde - ≥96% , CAS No.16630-52-7

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

GRADE & PURITY ≥96%

Synonyms

STR05487 | 1B27G5W046 | AKOS015897413 | 3-methylsulfanylbutanal | Q27252177 | 3-Methylthiobutyraldehyde | Fema 3374 | .BETA.-(METHYLTHIO)BUTYRALDEHYDE | D91557 | 3-(Methylthio)butanal | 3-Methylthiobutanal | 3-(Methylthio)butanal, >=96%, FG | MFCD00036622

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

STR05487 | 1B27G5W046 | AKOS015897413 | 3-methylsulfanylbutanal | Q27252177 | 3-Methylthiobutyraldehyde | Fema 3374 | .BETA.-(METHYLTHIO)BUTYRALDEHYDE | D91557 | 3-(Methylthio)butanal | 3-Methylthiobutanal | 3-(Methylthio)butanal, >=96%, FG | MFCD00036622

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(CC=O)SC
• WGK Germany: 3
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Alpha-hydrogen aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air sensitive. Heat sensitive
• Refractive Index: 1.476
• Flash Point(°F): 143.6℉
• Flash Point(°C): 62°C
• Boil Point(°C): 62-64℃/10 mm Hg
• Molecular Weight: 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

References

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]