2-Ethylthiophene - ≥97% , CAS No.872-55-9

CAS: 872-55-9 Cat. No.: E101589 Molecular Weight: 112.19 Beilstein Registry Number: 105402 EC Number: 212-830-2

GRADE & PURITY ≥97%

Synonyms

F0001-2170 | MFCD00005461 | Thiophene, 2-ethyl- | E0380 | 2-ETHYLTHIOPHENE | 2-ethyl-thiophene | EINECS 212-830-2 | 2-Ethylthiophene, 97% | AM20110253 | FT-0612297 | AKOS005257557 | SCHEMBL91161 | UNII-E5616Q8745 | EN300-21167 | SY048489 | ETHYLTHIOPHENE

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

It is used as a heterocyclic building block. Also a maillard product used to provide a pleasant aroma to meat and coffee.

Specifications

Synonyms

F0001-2170 | MFCD00005461 | Thiophene, 2-ethyl- | E0380 | 2-ETHYLTHIOPHENE | 2-ethyl-thiophene | EINECS 212-830-2 | 2-Ethylthiophene, 97% | AM20110253 | FT-0612297 | AKOS005257557 | SCHEMBL91161 | UNII-E5616Q8745 | EN300-21167 | SY048489 | ETHYLTHIOPHENE

Specifications & Purity

≥97%

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752447
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752447
• Canonical Smiles: CCC1=CC=CS1
• IUPAC Name: 2-ethylthiophene
• InChIKey: JCCCMAAJYSNBPR-UHFFFAOYSA-N
• INCHI: 1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
• Isomeric SMILES: CCC1=CC=CS1
• WGK Germany: 3
• UN Number: 1993
• Molecular Weight: 112.19
• Beilstein: 105402
• Reaxy-Rn: 105402
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105402&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Thiophenes Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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: Not miscible or difficult to mix with water.
• Sensitivity: Light & Air Sensitive;Heat sensitive
• Refractive Index: 1.513
• Flash Point(°F): 80.6 °F
• Flash Point(°C): 27 °C
• Boil Point(°C): 132-134°C
• Molecular Weight: 112.190 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 112.035 Da
• Monoisotopic Mass: 112.035 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 52.100
• 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. Chongshan Yang, Dandan Duan, Chunwang Dong, Chuanxia Li, Guanglin Li, Yunhai Zhou, Yifan Gu, Yachao Liu, Chunjiang Zhao, Daming Dong.  (2023)  Detection of volatile organic compounds in adulterated tea using Fourier transform infrared spectroscopy and Proton-transfer-reaction mass spectrometry.  FOOD CHEMISTRY,      [PMID:37182490] [10.1016/j.foodchem.2023.136308]