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5-Methylhexan-3-one

CAT: 0013-GTR19258889-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258889-01Size:5 mg
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Description
5-Methylhexan-3-one is a ketone compound widely used in biochemical experiments and drug synthesis research.
CAS Number
623-56-3
Smiles
O=C (CC) CC (C) C
Molecular Formula
C7H14O
Molecular Weight
114.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-Methylhexan-3-one

Ethyl isobutyl ketone is a ketone.

CAS Number623-56-3
PubChem CID12187
IUPAC Name5-methylhexan-3-one
Molecular FormulaC7H14O
Molecular Weight114.19
XLogP1.7
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity74
SMILES
CCC(=O)CC(C)C
InChI
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKey
DXVYLFHTJZWTRF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Methylhexan-3-one
CAS: 623-56-3
CID: 12187
Formula: C7H14O
MW: 114.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight114.19
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass114.104465066
Monoisotopic Mass114.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity74.5
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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