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5-Hydroxy-5-methylhexan-2-one

CAT: 0926-SBA13704-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-SBA13704-01Size:50 mg
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CAS Number
42137-04-2
MDL Number
MFCD21923299
Smiles
CC (=O) CCC (C) (C) O
Molecular Formula
C7H14O2
Molecular Weight
130.18 g/mol
Controlled
No

Chemical Information

5-Hydroxy-5-methylhexan-2-one
CAS Number42137-04-2
PubChem CID11040732
IUPAC Name5-hydroxy-5-methylhexan-2-one
Molecular FormulaC7H14O2
Molecular Weight130.18
XLogP0.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity105
SMILES
CC(=O)CCC(C)(C)O
InChI
InChI=1S/C7H14O2/c1-6(8)4-5-7(2,3)9/h9H,4-5H2,1-3H3
InChIKey
GNNBSAPGFGNCCT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxy-5-methylhexan-2-one
CAS: 42137-04-2
CID: 11040732
Formula: C7H14O2
MW: 130.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.18
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass130.099379685
Monoisotopic Mass130.099379685
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity105
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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