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Ethyl acrylate

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 0.0008 (low) and 32.0000 (high) mg/cu m

General Information

Common Name: Ethyl acrylate
IUPAC Name: ethyl prop-2-enoate
Molecular Formula: C5H8O2
SMILES: CCOC(=O)C=C
Inchi: 1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3
Inchi Key: JIGUQPWFLRLWPJ-UHFFFAOYSA-N
Cas No: 140-88-5

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 8821
Zinc: ZINC1586528
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 100.052
Molar Refractivity 26.96
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -75.00 to -71.00
Boiling Point (°C@760.00mm Hg) 99.00 to 100.00
Vapor Pressure (mmHg@25.00 °C) 38.181999
Vapor Density (Air =1) 3.5
Fraction Csp3 0.40
LogP 0.735
iLOGP 1.86
XLOGP3 1.32
WLOGP 0.74
MLOGP 0.79
ESOL Log S -1.09
ESOL Solubility (mg/ml) 8.06
ESOL Solubility (mol/l) 0.081
ESOL Class: esol_class Very soluble
Ali Log S -1.47
Ali Solubility (mg/ml) 3.37
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.73
Silicos-IT Solubility (mg/ml) 18.7
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.255
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.94
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