CAS 16690-03-2 | Cyclohexanecarboxaldehyde, 4,4-dimethyl-2,6-dioxo- | CAS Number 16690-03-2

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16690-03-2 | Cyclohexanecarboxaldehyde, 4,4-dimethyl-2,6-dioxo-

CAS No: 16690-03-2 Catalog No: AG001WZV MDL No:MFCD00456994

Product Description

Catalog Number:

AG001WZV

Chemical Name:

Cyclohexanecarboxaldehyde, 4,4-dimethyl-2,6-dioxo-

CAS Number:

16690-03-2

Molecular Formula:

C9H12O3

Molecular Weight:

168.1898

MDL Number:

MFCD00456994

IUPAC Name:

4,4-dimethyl-2,6-dioxocyclohexane-1-carbaldehyde

InChI:

InChI=1S/C9H12O3/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5-6H,3-4H2,1-2H3

InChI Key:

ZCSAKPRSAHJALM-UHFFFAOYSA-N

SMILES:

O=CC1C(=O)CC(CC1=O)(C)C

NSC Number:

86913

Properties

Complexity:

220

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

168.079g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

168.192g/mol

Monoisotopic Mass:

168.079g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

51.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.5

Literature

Title	Journal
Dimethyl-ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthen-9-yl)cyclo-hex-1-enolate 9-(2-hydr-oxy-4,4-dimethyl-6-oxocyclo-hex-1-en-yl)-3,3,6,6-tetra-methyl-3,4,5,6,7,9-hexa-hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate.	Acta crystallographica. Section E, Structure reports online 20100201