1,6-Octadiene, 3-(1-ethoxyethoxy)-3,7-dimethyl- Tropical Sweet Natural Muguet Herbal Fresh Floral 40910-49-4 40910-49-4 Floral Fresh Herbal Muguet Natural Sweet Tropical Common Name : 1,6-Octadiene, 3-(1-ethoxyethoxy)-3,7-dimethyl- IUPAC Name : 3-(1-ethoxyethoxy)-3,7-dimethylocta-1,6-diene Molecular Formula : C14H26O2 SMILES : CCOC(C)OC(C)(CCC=C(C)C)C=C Inchi : 1S/C14H26O2/c1-7-14(6,11-9-10-12(3)4)16-13(5)15-8-2/h7,10,13H,1,8-9,11H2,2-6H3 Inchi Key : ZJPKYCLAROITRY-UHFFFAOYSA-N Cas No : 40910-49-4
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 226.36 Mass (g/mol) 226.193 Molar Refractivity 70.67 Net Charge HBD HBA 2 Rt Bonds 8 Rings TPSA 18.46 Hetero Atoms 2 Heavy Atoms 16 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 274.00 to 275.00 Vapor Pressure (mmHg@25.00 °C) 0.009 Vapor Density (Air =1) Fraction Csp3 0.71 LogP 4.077 iLOGP 3.71 XLOGP3 4.01 WLOGP 4.08 MLOGP 3.17 ESOL Log S -3.24 ESOL Solubility (mg/ml) 0.13 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -4.10 Ali Solubility (mg/ml) 0.02 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -3.15 Silicos-IT Solubility (mg/ml) 0.16 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.83 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.743 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.818 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Warning 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