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66086-33-7 | Di-tert-butyl acetylenedicarboxylate
CAS No: 66086-33-7 Catalog No: AG003PRQ MDL No:
Product Description
Catalog Number:
AG003PRQ
Chemical Name:
Di-tert-butyl acetylenedicarboxylate
CAS Number:
66086-33-7
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
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 |
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