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3-Octyl acetate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: 3-Octyl acetate
IUPAC Name: octan-3-yl acetate
Molecular Formula: C4H8O2
SMILES: CCCCCC(CC)OC(=O)C
Inchi: 1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3
Inchi Key: STZUZYMKSMSTOU-UHFFFAOYSA-N
Cas No: 4864-61-3

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 521238
Zinc: ZINC2560610
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.11
Mass (g/mol) 172.146
Molar Refractivity 22.70
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 191.00 to 192.00
Vapor Pressure (mmHg@25.00 °C) 0.526
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 2.908
iLOGP 0.96
XLOGP3 -0.24
WLOGP -0.04
MLOGP -0.33
ESOL Log S -0.10
ESOL Solubility (mg/ml) 69.5
ESOL Solubility (mol/l) 0.789
ESOL Class: esol_class Very soluble
Ali Log S -0.09
Ali Solubility (mg/ml) 72.4
Ali Solubility (mol/l) 0.82
Ali Class Very soluble
Silicos-IT LogSw -0.35
Silicos-IT Solubility (mg/ml) 39.4
Silicos-IT Solubility (mol/l) 0.45
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.757
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.618
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