3-Ethoxybutan-2-one

Details

• Internal ID: cd2b1f74-e467-416e-b185-75b9988edfcf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 3-ethoxybutan-2-one
• SMILES (Canonical): CCOC(C)C(=O)C
• SMILES (Isomeric): CCOC(C)C(=O)C
• InChI: InChI=1S/C6H12O2/c1-4-8-6(3)5(2)7/h6H,4H2,1-3H3
• InChI Key: UKIKCLGEESVZAE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16 g/mol
• Exact Mass: 116.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.60

Synonyms

• 3-Ethoxy-2-butanone
• 1679-38-5
• 2-Butanone, 3-ethoxy- (7CI,8CI,9CI)
• Azetylather
• SCHEMBL859766
• CHEBI:87526
• DTXSID10544925
• UKIKCLGEESVZAE-UHFFFAOYSA-N
• AKOS009990910
• EN300-1261598
• Q27159699

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.39%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.58%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.39%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.35%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.99%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.07%	99.17%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 13609260
• LOTUS: LTS0196998
• wikiData: Q27159699