OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Methyl ethyl ketone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold: low= 0.7375 mg/cu m; Odor high= 147.5 mg/cu m
Evidences:

11876768

Gaillard I, Rouquier S, Pin JP, Mollard P, Richard S, Barnabé C, Demaille J, Giorgi D. A single olfactory receptor specifically binds a set of odorant molecules. Eur J Neurosci. 2002 Feb;15(3):409-18. doi: 10.1046/j.0953-816x.2001.01871.x. 

General Information

Common Name: Methyl ethyl ketone
IUPAC Name: butan-2-one
Molecular Formula: C4H8O
SMILES: CCC(=O)C
Inchi: 1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
Inchi Key: ZWEHNKRNPOVVGH-UHFFFAOYSA-N
Cas No: 78-93-3

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 6569
Zinc: ZINC901514
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 72.11
Mass (g/mol) 72.058
Molar Refractivity 21.54
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -85.00 to -87.00
Boiling Point (°C@760.00mm Hg) 78.60 to 80.00
Vapor Pressure (mmHg@25.00 °C) 90.6
Vapor Density (Air =1) 2.49
Fraction Csp3 0.75
LogP 0.985
iLOGP 1.42
XLOGP3 0.29
WLOGP 0.99
MLOGP 0.60
ESOL Log S -0.40
ESOL Solubility (mg/ml) 28.5
ESOL Solubility (mol/l) 0.395
ESOL Class: esol_class Very soluble
Ali Log S -0.21
Ali Solubility (mg/ml) 44.4
Ali Solubility (mol/l) 0.62
Ali Class Very soluble
Silicos-IT LogSw -0.87
Silicos-IT Solubility (mg/ml) 9.77
Silicos-IT Solubility (mol/l) 0.14
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.286
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.143
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0