Tri-n-butyl(1-propenyl)tin E and Z , CAS No.105494-65-3

CAS: 105494-65-3 Cat. No.: T165678 Molecular Weight: 331.12 EC Number: 677-902-1

Synonyms

CYCLOBENZAPRINEHCL | ghl.PD_Mitscher_leg0.1273 | Tri-N-butyl(1-propenyl)tin, AldrichCPR | DTXSID801296844 | Tri-n-butyl(1-propenyl)tin, cis + trans | (Z)-Tributyl(prop-1-en-1-yl)stannane | J-502669 | J-525118 | Tributyl(1E)-1-propen-1-ylstannane | tributy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CYCLOBENZAPRINEHCL | ghl.PD_Mitscher_leg0.1273 | Tri-N-butyl(1-propenyl)tin, AldrichCPR | DTXSID801296844 | Tri-n-butyl(1-propenyl)tin, cis + trans | (Z)-Tributyl(prop-1-en-1-yl)stannane | J-502669 | J-525118 | Tributyl(1E)-1-propen-1-ylstannane | tributy

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCC[Sn](CCCC)(CCCC)C=CC
• IUPAC Name: tributyl-[(E)-prop-1-enyl]stannane
• InChIKey: FJXYMVBFBYAWDR-UHFFFAOYSA-N
• INCHI: 1S/3C4H9.C3H5.Sn/c3*1-3-4-2;1-3-2;/h3*1,3-4H2,2H3;1,3H,2H3
• Isomeric SMILES: CCCC[Sn](CCCC)(CCCC)/C=C/C
• Molecular Weight: 331.12
• Reaxy-Rn: 3935279
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3935279&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organo-post-transition metal compounds
      • Subclass Organotin compounds
        • Level5 Triorganotin compounds
          • Level6 Trialkyltins

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organo-post-transition metal compounds
• Subclass: Organotin compounds
• Intermediate Tree Nodes: Triorganotin compounds
• Direct Parent: Trialkyltins
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkyltin - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkyltins. These are triorganotin compounds where the tin atom is linked to exactly three alkyl groups.
• 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

• Molecular Weight: 331.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 10
• Exact Mass: 332.153 Da
• Monoisotopic Mass: 332.153 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 150.000
• 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

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