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

4-Pentenyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Pentenyl acetate
IUPAC Name: pent-4-enyl acetate
Molecular Formula: C7H12O2
SMILES: CC(=O)OCCCC=C
Inchi: 1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3
Inchi Key: LVHDNIMNOMRZMF-UHFFFAOYSA-N
Cas No: 1576-85-8

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 74096
Zinc: ZINC1674756
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 36.57
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 144.00 to 146.00
Vapor Pressure (mmHg@25.00 °C) 4.96
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 1.516
iLOGP 2.30
XLOGP3 1.58
WLOGP 1.52
MLOGP 1.52
ESOL Log S -1.30
ESOL Solubility (mg/ml) 6.42
ESOL Solubility (mol/l) 0.05
ESOL Class: esol_class Very soluble
Ali Log S -1.74
Ali Solubility (mg/ml) 2.32
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.58
Silicos-IT Solubility (mg/ml) 3.39
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) -5.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.505
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.743
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