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Ethyl 2-benzylbutanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 2-benzylbutanoate
IUPAC Name: ethyl 2-benzylbutanoate
Molecular Formula: C13H18O2
SMILES: CCC(CC1=CC=CC=C1)C(=O)OCC
Inchi: 1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
Inchi Key: QDCUBAFTOOPBFR-UHFFFAOYSA-N
Cas No: 2983-36-0

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 62469
Zinc: ZINC1849924
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.28
Mass (g/mol) 206.131
Molar Refractivity 61.54
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 72.00 @ 0.09 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 2.818
iLOGP 2.98
XLOGP3 3.30
WLOGP 2.82
MLOGP 3.13
ESOL Log S -3.10
ESOL Solubility (mg/ml) 0.165
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.53
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.13
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.918
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.955
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