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Methyl isobutyrate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Methyl isobutyrate
IUPAC Name: methyl 2-methylpropanoate
Molecular Formula: C5H10O2
SMILES: CC(C)C(=O)OC
Inchi: 1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
Inchi Key: BHIWKHZACMWKOJ-UHFFFAOYSA-N
Cas No: 547-63-7

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11039
Zinc: ZINC388287
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.43
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -85.00 to -84.00
Boiling Point (°C@760.00mm Hg) 91.00 to 93.00
Vapor Pressure (mmHg@25.00 °C) 50.41
Vapor Density (Air =1) 3.5
Fraction Csp3 0.80
LogP 0.815
iLOGP 1.89
XLOGP3 1.16
WLOGP 0.82
MLOGP 0.89
ESOL Log S -1.07
ESOL Solubility (mg/ml) 8.65
ESOL Solubility (mol/l) 0.085
ESOL Class: esol_class Very soluble
Ali Log S -1.31
Ali Solubility (mg/ml) 5.03
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.70
Silicos-IT Solubility (mg/ml) 20.2
Silicos-IT Solubility (mol/l) 0.2
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.10
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.247
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.016
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