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Ketoisophorone

CAT: 0607-C6941-1000Size: 1 gDry Ice: NoHazardous: No
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CAT#:0607-C6941-1000Size:1 g
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CAS Number
1125-21-9
Product Name Alternative
2,6,6-trimethylcyclohex-2-ene-1,4-dione
Sequence
4-Oxoisophorone
Field of Research
Others
Purity
0.98
Solubility
≥28.1 mg/mL in DMSO; ≥30 mg/mL in EtOH; ≥27.8 mg/mL in H2O
Smiles
O=C1C(C)=CC(CC1(C)C)=O
Molecular Formula
C9H12O2
Molecular Weight
152.19
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Ketoisophorone

2,6,6-Trimethyl-2-cyclohexene-1,4-dione is a member of cyclohexenones.

CAS Number1125-21-9
PubChem CID62374
IUPAC Name2,6,6-trimethylcyclohex-2-ene-1,4-dione
Molecular FormulaC9H12O2
Molecular Weight152.19
XLogP1
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity246
SMILES
CC1=CC(=O)CC(C1=O)(C)C
InChI
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChIKey
AYJXHIDNNLJQDT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ketoisophorone
CAS: 1125-21-9
CID: 62374
Formula: C9H12O2
MW: 152.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.19
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass152.083729621
Monoisotopic Mass152.083729621
Topological Polar Surface Area34.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity246
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
558354Ketoisophorone
A19608-500Ketoisophorone 500mg
A19608-10mM-DKetoisophorone 10mM * 1mL in DMSO

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