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114247-78-8 | Cyclohexanone, 2-(acetyloxy)-2,6,6-trimethyl-, (S)- (9CI)
CAS No: 114247-78-8 Catalog No: AG000AWK MDL No:
Product Description
Catalog Number:
AG000AWK
Chemical Name:
Cyclohexanone, 2-(acetyloxy)-2,6,6-trimethyl-, (S)- (9CI)
CAS Number:
114247-78-8
Molecular Formula:
C11H18O3
Molecular Weight:
198.2588
IUPAC Name:
[(1S)-1,3,3-trimethyl-2-oxocyclohexyl] acetate
InChI:
InChI=1S/C11H18O3/c1-8(12)14-11(4)7-5-6-10(2,3)9(11)13/h5-7H2,1-4H3/t11-/m0/s1
InChI Key:
PECHZKGWBMDYJI-NSHDSACASA-N
SMILES:
CC(=O)O[C@@]1(C)CCCC(C1=O)(C)C
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
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:
2
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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