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88218-97-7 | 3-Butyn-2-one, 4-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-
CAS No: 88218-97-7 Catalog No: AG004BB3 MDL No:
Product Description
Catalog Number:
AG004BB3
Chemical Name:
3-Butyn-2-one, 4-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-
CAS Number:
88218-97-7
Molecular Formula:
C13H18O2
Molecular Weight:
206.2808
IUPAC Name:
4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-one
InChI:
InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3
InChI Key:
SZKRSYBOEULCED-UHFFFAOYSA-N
SMILES:
OC1CC(=C(C(C1)(C)C)C#CC(=O)C)C
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.131g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.285g/mol
Monoisotopic Mass:
206.131g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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