5-Methylthiophene-2-carboxaldehyde - ≥97%(GC) , CAS No.13679-70-4

CAS: 13679-70-4 Cat. No.: M157937 Molecular Weight: 126.17 Beilstein Registry Number: 106896 EC Number: 237-178-6

GRADE & PURITY ≥97%(GC)

Synonyms

BIDD:GT0340 | EINECS 237-178-6 | AS-15637 | NSC 87542 | W-108999 | 5-methyl thiophenecarboxaldehyde | 5-methyl-thiophene-2-aldehyde | 5-Methylthiophene-2-aldehyde | DTXCID8027169 | 5-Methyl-2-carboxaldehyde-thiophene | 5-METHYL-2-THIOPHENECARBOXALDEHYDE |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

BIDD:GT0340 | EINECS 237-178-6 | AS-15637 | NSC 87542 | W-108999 | 5-methyl thiophenecarboxaldehyde | 5-methyl-thiophene-2-aldehyde | 5-Methylthiophene-2-aldehyde | DTXCID8027169 | 5-Methyl-2-carboxaldehyde-thiophene | 5-METHYL-2-THIOPHENECARBOXALDEHYDE |

Specifications & Purity

≥97%(GC)

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

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504753799
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753799
• Canonical Smiles: CC1=CC=C(S1)C=O
• IUPAC Name: 5-methylthiophene-2-carbaldehyde
• InChIKey: VAUMDUIUEPIGHM-UHFFFAOYSA-N
• INCHI: 1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
• Isomeric SMILES: CC1=CC=C(S1)C=O
• WGK Germany: 3
• Molecular Weight: 126.17
• Beilstein: 106896
• Reaxy-Rn: 106896
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=106896&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Aryl-aldehydes Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Aryl-aldehyde - Heteroaromatic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• 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

• Solubility: Soluble in ether and ethanol.
• Sensitivity: Air sensitive；Moisture sensitive
• Refractive Index: 1.583
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 87°C
• Boil Point(°C): 114°C/25 mmHg
• Molecular Weight: 126.180 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 126.014 Da
• Monoisotopic Mass: 126.014 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 92.500
• 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. Tong Zhou, Xue Xia, Heping Cui, Khizar Hayat, Xiaoming Zhang, Chi-Tang Ho.  (2023)  Promotion or Inhibition Effects of Exogenous Glutathione-Degraded Amino Acids on the Formation of 2,3-Butanedione and Pyrazines via Varied Pathways of Interaction with α-Dicarbonyl Compounds Derived from N-(1-Deoxy-d-xylulos-1-yl)-alanine.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:37737140] [10.1021/acs.jafc.3c04424]

2. Tong Zhou, Xue Xia, Heping Cui, Yun Zhai, Foxin Zhang, Khizar Hayat, Xiaoming Zhang, Chi-Tang Ho.  (2023)  Cysteine-Induced pH-Dependent Formation of Thiols and Sulfides or 2-Acetylthiazole and Pyrazines during Thermal Treatment of N-(1-Deoxy-d-xylulos-1-yl)-alanine.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:36696632] [10.1021/acs.jafc.2c08360]

3. Tong Zhou, Xue Xia, Heping Cui, Khizar Hayat, Xiaoming Zhang, Chi-Tang Ho.  (2022)  Competitive Formation of 2,3-Butanedione and Pyrazines through Intervention of Added Cysteine during Thermal Processing of Alanine-Xylose Amadori Compounds.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:36444759] [10.1021/acs.jafc.2c07026]

4. 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]

5. Jianlin Peng, Meiling Qi.  (2018)  Poly(3-hexylthiophene) stationary phase for gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30031537] [10.1016/j.chroma.2018.07.047]