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

Octyl 2-methylbutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Octyl 2-methylbutyrate
IUPAC Name: octyl 2-methylbutanoate
Molecular Formula: C10H16N2
SMILES: CCCCCCCCOC(=O)C(C)CC
Inchi: 1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
Inchi Key: BCOJVEMHTBSAOE-UHFFFAOYSA-N
Cas No: 29811-50-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 520455
Zinc: ZINC86022659
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.25
Mass (g/mol) 214.193
Molar Refractivity 51.35
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 250.00 
Vapor Pressure (mmHg@25.00 °C) 0.024
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 3.936
iLOGP 2.46
XLOGP3 2.07
WLOGP 2.61
MLOGP 1.17
ESOL Log S -2.40
ESOL Solubility (mg/ml) 0.653
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.24
Ali Solubility (mg/ml) 0.94
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.65
Silicos-IT Solubility (mg/ml) 0.04
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 0.963
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.463
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