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3-Methylbutan-2-one

CAT: 0127-OR5350-01Size: 250 mLDry Ice: NoHazardous: No
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CAT#:0127-OR5350-01Size:250 mL
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CAS Number
563-80-4
Synonyms
Isopropyl methyl ketone, 2-Methyl-3-oxobutane
MDL Number
MFCD00008919
Purity
98%
Smiles
CC(C)C(=O)C

Chemical Information

3-Methyl-2-butanone

3-Methylbutan-2-one is a ketone.

CAS Number563-80-4
PubChem CID11251
IUPAC Name3-methylbutan-2-one
Molecular FormulaC5H10O
Molecular Weight86.13
XLogP0.8
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count6
Formal Charge0
Complexity55
SMILES
CC(C)C(=O)C
InChI
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
InChIKey
SYBYTAAJFKOIEJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-2-butanone
CAS: 563-80-4
CID: 11251
Formula: C5H10O
MW: 86.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight86.13
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass86.073164938
Monoisotopic Mass86.073164938
Topological Polar Surface Area17.1 Ų
Heavy Atom Count6
Formal Charge0
Complexity55
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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