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85458-31-7 | 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-4-oxo-
CAS No: 85458-31-7 Catalog No: AG004NAR MDL No:
Product Description
Catalog Number:
AG004NAR
Chemical Name:
1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-4-oxo-
CAS Number:
85458-31-7
Molecular Formula:
C11H16O2
Molecular Weight:
180.2435
IUPAC Name:
2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde
InChI:
InChI=1S/C11H16O2/c1-8-6-9(13)7-11(2,3)10(8)4-5-12/h5H,4,6-7H2,1-3H3
InChI Key:
NNHICWCSGPQGRB-UHFFFAOYSA-N
SMILES:
O=CCC1=C(C)CC(=O)CC1(C)C
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.115g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.247g/mol
Monoisotopic Mass:
180.115g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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