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4-Hydroxy-4-methylcyclohexanone

CAT: 0607-BA9807-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA9807-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17429-02-6
Form
When <36°C is a solid, and >38°C is a liquid
Molecular Formula
C7H12O2
Molecular Weight
128.17
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

4-Hydroxy-4-methylcyclohexanone
CAS Number17429-02-6
PubChem CID28539
IUPAC Name4-hydroxy-4-methylcyclohexan-1-one
Molecular FormulaC7H12O2
Molecular Weight128.17
XLogP0
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity119
SMILES
CC1(CCC(=O)CC1)O
InChI
InChI=1S/C7H12O2/c1-7(9)4-2-6(8)3-5-7/h9H,2-5H2,1H3
InChIKey
MACNVPBGMHPCML-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy-4-methylcyclohexanone
CAS: 17429-02-6
CID: 28539
Formula: C7H12O2
MW: 128.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.17
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass128.083729621
Monoisotopic Mass128.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity119
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

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