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3-Hexyn-2-one

CAS No.:
1679-36-3
Catalog Number:
AG003JIT
Molecular Formula:
C6H8O
Molecular Weight:
96.1271
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Product Description
Catalog Number:
AG003JIT
Chemical Name:
3-Hexyn-2-one
CAS Number:
1679-36-3
Molecular Formula:
C6H8O
Molecular Weight:
96.1271
MDL Number:
MFCD00041627
IUPAC Name:
hex-3-yn-2-one
InChI:
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3H2,1-2H3
InChI Key:
LTAPKZGQTMVYMX-UHFFFAOYSA-N
SMILES:
CCC#CC(=O)C
Properties
Complexity:
122  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
96.058g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
96.129g/mol
Monoisotopic Mass:
96.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Literature
Title Journal
One-pot synthesis of novel 1H-pyrimido[4,5-c][1,2]diazepines and pyrazolo[3,4-d]pyrimidines. Beilstein journal of organic chemistry 20060101
Addition of bromine chloride and iodine monochloride to carbonyl-conjugated, acetylenic ketones: synthesis and mechanisms. The Journal of organic chemistry 20020405
Properties