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(4Z)-4-Hexenyl acetate

Odors

Receptor Interaction

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

General Information

Common Name: (4Z)-4-Hexenyl acetate
IUPAC Name: [(Z)-hex-4-enyl] acetate
Molecular Formula: C8H16O
SMILES: CC=CCCCOC(=O)C
Inchi: 1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3-4H,5-7H2,1-2H3/b4-3-
Inchi Key: SXIMDPDAXHQFFD-ARJAWSKDSA-N
Cas No: 42125-17-7

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5352834
Zinc: ZINC14438731
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.21
Mass (g/mol) 142.099
Molar Refractivity 41.26
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 135.00 to 136.00
Vapor Pressure (mmHg@25.00 °C) 6.907
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 1.906
iLOGP 2.44
XLOGP3 2.03
WLOGP 2.12
MLOGP 2.07
ESOL Log S -1.58
ESOL Solubility (mg/ml) 3.34
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 1.06
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.77
Silicos-IT Solubility (mg/ml) 2.2
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.738
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.198
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