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84114-94-3 | 1,3-Butanedione, 1-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)-
CAS No: 84114-94-3 Catalog No: AG004ZKX MDL No:
Product Description
Catalog Number:
AG004ZKX
Chemical Name:
1,3-Butanedione, 1-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)-
CAS Number:
84114-94-3
Molecular Formula:
C11H18O3
Molecular Weight:
198.2588
IUPAC Name:
1-(2,2-dimethyloxan-4-yl)butane-1,3-dione
InChI:
InChI=1S/C11H18O3/c1-8(12)6-10(13)9-4-5-14-11(2,3)7-9/h9H,4-7H2,1-3H3
InChI Key:
ODXHOTHMHLQRNS-UHFFFAOYSA-N
SMILES:
CC(=O)CC(=O)C1CCOC(C1)(C)C
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.126g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.262g/mol
Monoisotopic Mass:
198.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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