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Hexyl 2-methylbutanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Hexyl 2-methylbutanoate
IUPAC Name: hexyl 2-methylbutanoate
Molecular Formula: C4H11N
SMILES: CCCCCCOC(=O)C(C)CC
Inchi: 1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
Inchi Key: YUECNVSODFDKOQ-UHFFFAOYSA-N
Cas No: 10032-15-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 24838
Zinc: ZINC2030900
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 73.14
Mass (g/mol) 186.162
Molar Refractivity 24.05
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 26.02
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 203.00 to 204.00
Vapor Pressure (mmHg@25.00 °C) 0.158
Vapor Density (Air =1) 6.4
Fraction Csp3 1.00
LogP 3.156
iLOGP 1.58
XLOGP3 0.74
WLOGP 0.74
MLOGP 0.75
ESOL Log S -0.69
ESOL Solubility (mg/ml) 14.8
ESOL Solubility (mol/l) 0.202
ESOL Class: esol_class Very soluble
Ali Log S -0.87
Ali Solubility (mg/ml) 9.97
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw -0.61
Silicos-IT Solubility (mg/ml) 17.9
Silicos-IT Solubility (mol/l) 0.24
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.907
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.489
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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