Furfuryl isopropyl sulfide - ≥98%(GC) , CAS No.1883-78-9

CAS: 1883-78-9 Cat. No.: F133262 Molecular Weight: 156.24 Beilstein Registry Number: 17(5)3,351 EC Number: 606-138-3

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS015897432 | D90686 | CHEBI:186880 | 2-(propan-2-ylsulanylmethyl)uran | 2-[(propan-2-ylsulfanyl)methyl]furan | DTXSID5047665 | Q27262661 | WCHRNAKORAINOJ-UHFFFAOYSA-N | Furan, 2-[[(1-methylethyl)thio]methyl]- | 2-((Isopropylthio)methyl)furan | NCGC0025

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015897432 | D90686 | CHEBI:186880 | 2-(propan-2-ylsulanylmethyl)uran | 2-[(propan-2-ylsulfanyl)methyl]furan | DTXSID5047665 | Q27262661 | WCHRNAKORAINOJ-UHFFFAOYSA-N | Furan, 2-[[(1-methylethyl)thio]methyl]- | 2-((Isopropylthio)methyl)furan | NCGC0025

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)SCC1=CC=CO1
• IUPAC Name: 2-(propan-2-ylsulfanylmethyl)furan
• InChIKey: WCHRNAKORAINOJ-UHFFFAOYSA-N
• INCHI: 1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
• Isomeric SMILES: CC(C)SCC1=CC=CO1
• Molecular Weight: 156.24
• Beilstein: 17(5)3,351
• Reaxy-Rn: 1306593
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1306593&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: Furans Sulfenyl compounds Oxacyclic compounds Dialkylthioethers Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Furan - Oxacycle - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.5055
• Flash Point(°F): 169°F
• Flash Point(°C): 76°C(lit.)
• Boil Point(°C): 80 °C/12 mmHg
• Molecular Weight: 156.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 156.061 Da
• Monoisotopic Mass: 156.061 Da
• Topological Polar Surface Area: 38.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 93.300
• 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. Malcom Frimpong Dapaah, Baojian Liu, Liang Cheng.  (2021)  Adsorption of organic compounds from aqueous solution by pyridine-2-carboxaldehyde grafted MIL-101(Cr)-NH2 metal-organic frameworks.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2021.105275]

2. Huanhuan Zhang, Liutao Hou, Weihong Zhang, Yucheng Lin, Xueli Liu, Shiqiang Zhao, Chun Chang.  (2024)  Coupling process for preparing biomass-based furfural and levulinic acid from corncob: Extraction, green chemistry and techno-economic assessment.  BIORESOURCE TECHNOLOGY,      [PMID:38211714] [10.1016/j.biortech.2024.130301]