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1-Butyne - 98%, high purity , CAS No.107-00-6
Basic Description
Synonyms
n-but-1-yne | A6B47CPN6W | CHEBI:48087 | Ethylacetylene, inhibited | UN2452 | Ethyl acetylene | 1-Butyne 98% | 1-BUTYNE | FT-0607566 | UN 2452 | Ethyl acetylene, inhibited | UNII-A6B47CPN6W | Ethylacetylene | Ethylethyne | EINECS 203-451-3 | Ethylacetylen
Specifications & Purity
≥98%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Acetylides
Class
Not available
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Acetylides
Alternative Parents
Terminal alkynes Unsaturated aliphatic hydrocarbons
Molecular Framework
Aliphatic acyclic compounds
Substituents
Acetylide - Monosubstituted alkyne - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Alkyne - Acyclic acetylene - Acetylene - Hydrocarbon - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as acetylides. These are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon.
External Descriptors
terminal acetylenic compound - alkyne
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.
Names and Identifiers
IUPAC Name
but-1-yne
INCHI
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
InChIKey
KDKYADYSIPSCCQ-UHFFFAOYSA-N
Smiles
CCC#C
Isomeric SMILES
CCC#C
WGK Germany
3
UN Number
2452
Molecular Weight
54.09
Reaxy-Rn
1304439
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1304439&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
54.090 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
0
Exact Mass
54.047 Da
Monoisotopic Mass
54.047 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
4
Formal Charge
0
Complexity
35.200
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
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