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Ethyl 2-methylbutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 2-methylbutyrate
IUPAC Name: ethyl 2-methylbutanoate
Molecular Formula: C11H20O4
SMILES: CCC(C)C(=O)OCC
Inchi: 1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
Inchi Key: HCRBXQFHJMCTLF-UHFFFAOYSA-N
Cas No: 7452-79-1

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 24020
Zinc: ZINC4261993
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 216.27
Mass (g/mol) 130.099
Molar Refractivity 57.56
Net Charge
HBD
HBA 4
Rt Bonds 9
Rings
TPSA 52.60
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 132.00 to 133.00
Vapor Pressure (mmHg@25.00 °C) 7.853
Vapor Density (Air =1) 4.5
Fraction Csp3 0.82
LogP 1.596
iLOGP 3.24
XLOGP3 2.52
WLOGP 2.06
MLOGP 1.85
ESOL Log S -2.17
ESOL Solubility (mg/ml) 1.45
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -3.27
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.50
Silicos-IT Solubility (mg/ml) 0.68
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.589
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.339
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