trans-1-Methoxy-3-trimethylsiloxy-1,3-butadiene - ≥95% , CAS No.54125-02-9

CAS: 54125-02-9 Cat. No.: T356577 Molecular Weight: 172.3 EC Number: 629-035-5

GRADE & PURITY ≥95%

Synonyms

(E)-((4-methoxybuta-1,3-dien-2-yl)oxy)trimethylsilane | E-1-methoxy-3-trimethylsilyloxybuta-1,3-diene | ((4-Methoxybuta-1,3-dien-2-yl)oxy)trimethylsilane | SCHEMBL82184 | UNII-8OPY05ZY7S | MFCD00008498 | Q904983 | 1ZOR63U51O | trans-1-Methoxy-3-trimethyls

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(E)-((4-methoxybuta-1, 3-dien-2-yl)oxy)trimethylsilane | E-1-methoxy-3-trimethylsilyloxybuta-1, 3-diene | ((4-Methoxybuta-1, 3-dien-2-yl)oxy)trimethylsilane | SCHEMBL82184 | UNII-8OPY05ZY7S | MFCD00008498 | Q904983 | 1ZOR63U51O | trans-1-Methoxy-3-trimethyls

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC=CC(=C)O[Si](C)(C)C
• IUPAC Name: [(3E)-4-methoxybuta-1,3-dien-2-yl]oxy-trimethylsilane
• InChIKey: SHALBPKEGDBVKK-VOTSOKGWSA-N
• INCHI: 1S/C8H16O2Si/c1-8(6-7-9-2)10-11(3,4)5/h6-7H,1H2,2-5H3/b7-6+
• Isomeric SMILES: CO/C=C/C(=C)O[Si](C)(C)C
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 172.3
• Reaxy-Rn: 3587780
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3587780&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organosilicon compounds
        • Level5 Organoheterosilanes
          • Level6 Trialkylheterosilanes

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organosilicon compounds
• Intermediate Tree Nodes: Organoheterosilanes
• Direct Parent: Trialkylheterosilanes
• Alternative Parents: Silyl enol ethers Organic metalloid salts Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkylheterosilane - Organic metalloid salt - Silyl enol ether - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom.
• 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: Miscible with most organic solvents. Immiscible with water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.454 (lit.)
• Flash Point(°F): 113°F
• Flash Point(°C): 45°C
• Boil Point(°C): 68-69° C (lit.) at 14 mmHg
• Molecular Weight: 172.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 172.092 Da
• Monoisotopic Mass: 172.092 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

XLogP3

References

1. Yi Li, Yicen Ge, Rui Sun, Xiao Yang, Shipeng Huang, Huajian Dong, Yunyao Liu, Haodan Xue, Xiaoyan Ma, Haiyan Fu, Zeqin Chen.  (2023)  Balancing Activity and Stability in Halogen-Bonding Catalysis: Iodopyridinium-Catalyzed One-Pot Synthesis of 2,3-Dihydropyridinones.  JOURNAL OF ORGANIC CHEMISTRY,      [PMID:37458502] [10.1021/acs.joc.3c01028]