Methyl isobutyl ketone

Details

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Internal ID efc8312d-1e32-41e0-8d14-8f2ac46b8a8d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name 4-methylpentan-2-one
SMILES (Canonical) CC(C)CC(=O)C
SMILES (Isomeric) CC(C)CC(=O)C
InChI InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChI Key NTIZESTWPVYFNL-UHFFFAOYSA-N
Popularity 6,990 references in papers

Physical and Chemical Properties

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Molecular Formula C6H12O
Molecular Weight 100.16 g/mol
Exact Mass 100.088815002 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 1.30

Synonyms

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METHYL ISOBUTYL KETONE
4-Methylpentan-2-one
108-10-1
Isopropylacetone
Isobutyl methyl ketone
MIBK
Hexone
2-Pentanone, 4-methyl-
4-Methyl-2-oxopentane
Methylisobutylketon
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl isobutyl ketone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 12589.3 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.64% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.01% 85.14%

Cross-Links

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PubChem 7909
NPASS NPC307594
ChEMBL CHEMBL285323
LOTUS LTS0064627
wikiData Q418104