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Home Carboxys Di-tert-butyl acetylenedicarboxylate

Di-tert-butyl acetylenedicarboxylate

CAS No.:
66086-33-7
Catalog Number:
AG003PRQ
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$100
- +
5g
95%
In Stock USA
United States
$350
- +
Product Description
Catalog Number:
AG003PRQ
Chemical Name:
Di-tert-butyl acetylenedicarboxylate
CAS Number:
66086-33-7
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
MDL Number:
MFCD00008808
IUPAC Name:
ditert-butyl but-2-ynedioate
InChI:
InChI=1S/C12H18O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h1-6H3
InChI Key:
FBCRUXRGQFLOMC-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)C#CC(=O)OC(C)(C)C
EC Number:
266-135-4
Properties
Complexity:
309  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
Reactions of alkynes with phosphido niobocenes: a combined experimental and theoretical study. Dalton transactions (Cambridge, England : 2003) 20100227
tert-Butyl 6-benzoyl-5-hydr-oxy-2-oxo-2H-chromene-4-carboxyl-ate. Acta crystallographica. Section E, Structure reports online 20080701
A mechanically interlocked bundle. Chemistry (Weinheim an der Bergstrasse, Germany) 20040419
Properties