3-Methyl-3-buten-2-one

Details

• Internal ID: 89d53ceb-df24-492f-b8d1-48970abc0656
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones
• IUPAC Name: 3-methylbut-3-en-2-one
• SMILES (Canonical): CC(=C)C(=O)C
• SMILES (Isomeric): CC(=C)C(=O)C
• InChI: InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
• InChI Key: ZGHFDIIVVIFNPS-UHFFFAOYSA-N
• Popularity: 196 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈O
• Molecular Weight: 84.12 g/mol
• Exact Mass: 84.057514874 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 0.90

Synonyms

• 814-78-8
• 3-Methylbut-3-en-2-one
• METHYL ISOPROPENYL KETONE
• Isopropenyl methyl ketone
• 3-Buten-2-one, 3-methyl-
• Methyl butenone
• 2-Methyl-1-buten-3-one
• Ketone, methyl isopropenyl
• Propen-2-yl methyl ketone
• 3-Methyl-3-butene-2-one
• 3-Methyl-3-buten-2-on
• 2-Methyl-1-butene-3-one
• 3-Butene-2-one, 3-methyl
• CCRIS 5317
• HSDB 1164
• 3-Methyl-3-buten-2-on [German]
• EINECS 212-405-1
• NSC 24150
• UN1246
• BRN 1071241
• F64867GQVB
• NSC-24150
• DTXSID9052557
• 4-01-00-03462 (Beilstein Handbook Reference)
• METHYL-3-BUTEN-2-ONE, 3-
• METHYL ISOPROPENYL KETONE [HSDB]
• 3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE
• 3-Methyl-3-buten-2-on (GERMAN)
• 3Methyl3buten2on
• 2Methyl1buten3one
• 3Methyl3buten2one
• 2Methyl1butene3one
• 3Methyl3butene2one
• 3Methylene2butanone
• 3Buten2one, 3methyl
• 3Butene2one, 3methyl
• Propen2yl methyl ketone
• RefChem:817811
• DTXCID0031130
• 212-405-1
• InChI=1/C5H8O/c1-4(2)5(3)6/h1H2,2-3H
• 3-Methylene-2-butanone
• 3-METHYL-3-BUTEN-2-ONE DIMER
• 3-methyl-but-3-en-2-one
• CH2=C(CH3)C(=O)CH3
• MFCD00059207
• 3-Methyl-3-buten-2-one (stabilized with HQ)
• 54789-11-6
• 3-Methyl-3-buten-2-one (Stabilized in HQ) (~90%)
• UNII-F64867GQVB
• methylisopropenylketon
• 3-Methyl-3-butenone
• 3-Methyl-3-buten-2-one; stabilized with HQ
• SCHEMBL16063
• 3-Buten-2-one,3-methyl-
• SCHEMBL678638
• SCHEMBL7531400
• SCHEMBL7815753
• SCHEMBL8810584
• SCHEMBL8835058
• WLN: 1VY1&U1
• SCHEMBL11665019
• SCHEMBL18544296
• 3- Methyl-3- butene-2- one
• CHEBI:88437
• ALBB-035703
• NSC24150
• Methyl isopropenyl ketone, inhibited
• 3-Methyl-3-buten-2-one, AldrichCPR
• AKOS015841085
• UN 1246
• DB-008321
• M0378
• NS00021367
• EN300-80664
• D87596
• A840140
• F155400
• 3-METHYLBUT-3-EN-2-ONE(STABILIZED WITH HQ)
• Q27160306
• 3- Methyl-3- butene-2- one (methyl isopropenyl ketone)
• 3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE
• Methyl isopropenyl ketone, inhibited [UN1246] [Flammable liquid]

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	89.45%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.68%	96.09%

Plants that contains it

• Humulus lupulus
• Pogostemon cablin
• Saposhnikovia divaricata
• Senna alexandrina

Cross-Links

• PubChem: 13143
• NPASS: NPC117543