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84548-15-2 | 1-Cyclohexene-1-carboxaldehyde, 2-hydroxy-4,4-dimethyl-6-oxo-
CAS No: 84548-15-2 Catalog No: AG008HN1 MDL No:
Product Description
Catalog Number:
AG008HN1
Chemical Name:
1-Cyclohexene-1-carboxaldehyde, 2-hydroxy-4,4-dimethyl-6-oxo-
CAS Number:
84548-15-2
Molecular Formula:
C9H12O3
Molecular Weight:
168.1898
IUPAC Name:
2-(hydroxymethylidene)-5,5-dimethylcyclohexane-1,3-dione
InChI:
InChI=1S/C9H12O3/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5,10H,3-4H2,1-2H3
InChI Key:
IBJHHTXBSACNEB-UHFFFAOYSA-N
SMILES:
O=CC1=C(O)CC(CC1=O)(C)C
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
168.192g/mol
Monoisotopic Mass:
168.079g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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