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

Butyl acetoacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Butyl acetoacetate
IUPAC Name: butyl 3-oxobutanoate
Molecular Formula: C8H14O3
SMILES: CCCCOC(=O)CC(=O)C
Inchi: 1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3
Inchi Key: REIYHFWZISXFKU-UHFFFAOYSA-N
Cas No: 591-60-6

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 11576
Zinc: ZINC1627234
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.19
Mass (g/mol) 158.094
Molar Refractivity 42.05
Net Charge
HBD
HBA 3
Rt Bonds 6
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -35.6
Boiling Point (°C@760.00mm Hg) 205
Vapor Pressure (mmHg@25.00 °C) 0.243
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 1.309
iLOGP 2.04
XLOGP3 1.13
WLOGP 1.31
MLOGP 0.97
ESOL Log S -1.14
ESOL Solubility (mg/ml) 11.5
ESOL Solubility (mol/l) 0.073
ESOL Class: esol_class Very soluble
Ali Log S -1.63
Ali Solubility (mg/ml) 3.67
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.90
Silicos-IT Solubility (mg/ml) 2
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) -6.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.474
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.648
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