Acetaldehyde hexyl isoamyl acetal
| Common Name: |
Acetaldehyde hexyl isoamyl acetal |
| IUPAC Name: |
1-[1-(3-methylbutoxy)ethoxy]hexane |
| Molecular Formula: |
C13H28O2 |
| SMILES: |
CCCCCCOC(C)OCCC(C)C |
| Inchi: |
1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3 |
| Inchi Key: |
PUXHYFFHRDAFHP-UHFFFAOYSA-N |
| Cas No: |
233665-90-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
216.36 |
| Mass (g/mol) |
216.209 |
| Molar Refractivity |
66.77 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
10 |
| Rings |
|
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
241.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.049 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.992 |
| iLOGP |
3.55 |
| XLOGP3 |
4.48 |
| WLOGP |
3.99 |
| MLOGP |
3.16 |
| ESOL Log S |
-3.34 |
| ESOL Solubility (mg/ml) |
0.098 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.59 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.85 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| 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) |
-4.44 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.063 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.88 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
