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2-Butoxyethyl acetate

Odors

Receptor Interaction

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

General Information

Common Name: 2-Butoxyethyl acetate
IUPAC Name: 2-butoxyethyl acetate
Molecular Formula: C8H16O3
SMILES: CCCCOCCOC(=O)C
Inchi: 1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3
Inchi Key: NQBXSWAWVZHKBZ-UHFFFAOYSA-N
Cas No: 112-07-2

Functional Group

Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 8160
Zinc: ZINC2041057
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.21
Mass (g/mol) 160.11
Molar Refractivity 42.94
Net Charge
HBD
HBA 3
Rt Bonds 7
Rings
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -63
Boiling Point (°C@760.00mm Hg) 192.00  
Vapor Pressure (mmHg@25.00 °C) 0.375
Vapor Density (Air =1) 5.5
Fraction Csp3 0.88
LogP 1.366
iLOGP 2.68
XLOGP3 1.22
WLOGP 1.37
MLOGP 1.08
ESOL Log S -1.14
ESOL Solubility (mg/ml) 11.6
ESOL Solubility (mol/l) 0.073
ESOL Class: esol_class Very soluble
Ali Log S -1.56
Ali Solubility (mg/ml) 4.38
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.10
Silicos-IT Solubility (mg/ml) 1.28
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.553
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.973
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