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1-Methylbutyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Methylbutyl acetate
IUPAC Name: pentan-2-yl acetate
Molecular Formula: C7H14O2
SMILES: CCCC(C)OC(=O)C
Inchi: 1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
Inchi Key: GQKZRWSUJHVIPE-UHFFFAOYSA-N
Cas No: 626-38-0

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 12278
Zinc: ZINC1850401
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.18
Mass (g/mol) 130.099
Molar Refractivity 37.05
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -70.8
Boiling Point (°C@760.00mm Hg) 135
Vapor Pressure (mmHg@25.00 °C) 9.684
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 1.738
iLOGP 2.07
XLOGP3 1.80
WLOGP 1.74
MLOGP 1.63
ESOL Log S -1.52
ESOL Solubility (mg/ml) 3.96
ESOL Solubility (mol/l) 0.03
ESOL Class: esol_class Very soluble
Ali Log S -1.97
Ali Solubility (mg/ml) 1.39
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.55
Silicos-IT Solubility (mg/ml) 3.65
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.581
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.565
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