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| CAS No.: | 86770-74-3 |
|---|---|
| Name: | 1-Amino-3,6,9-trioxaundecanyl-11-ol |
| Article Data: | 48 |
| Molecular Structure: | |
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| Formula: | C8H19NO4 |
| Molecular Weight: | 193.243 |
| Synonyms: | 11-Amino-3,6,9-trioxaundecanol;T4EGMA;Tetraethylene glycol monoamine; |
| Density: | 1.068 g/cm3 |
| Boiling Point: | 301.6 °C at 760 mmHg |
| Flash Point: | 136.2 °C |
| Solubility: | soluble in chloroform, dichloromethane, ethyl acetate and methanol |
| Appearance: | pale yellow oil |
| PSA: | 73.94000 |
| LogP: | -0.31250 |
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Specification
The 1-Amino-3,6,9-trioxaundecanyl-11-ol is an organic compound with the formula C8H19NO4. The IUPAC name of this chemical is 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanol. With the CAS registry number 86770-74-3, it is also named as Tetraethylene glycol monoamine. The product's categories are Nitric Oxide Reagents; Cross Linking Reagents. It is pale yellow oil which is soluble in chloroform, dichloromethane, ethyl acetate and methanol.
The other characteristics of 1-Amino-3,6,9-trioxaundecanyl-11-ol can be summarized as: (1)ACD/LogP: -2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.95; (4)ACD/LogD (pH 7.4): -3.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.458; (13)Molar Refractivity: 49.41 cm3; (14)Molar Volume: 180.8 cm3; (15)Polarizability: 19.59×10-24 cm3; (16)Surface Tension: 40.1 dyne/cm; (17)Enthalpy of Vaporization: 62.84 kJ/mol; (18)Vapour Pressure: 0.000102 mmHg at 25°C; (19)Rotatable Bond Count: 10; (20)Exact Mass: 193.131408; (21)MonoIsotopic Mass: 193.131408; (22)Topological Polar Surface Area: 73.9; (23)Heavy Atom Count: 13; (24)Complexity: 92.2.
People can use the following data to convert to the molecule structure.
1. SMILES:OCCOCCOCCOCCN
2. InChI:InChI=1/C8H19NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h10H,1-9H2
3. InChIKey:ANOJXMUSDYSKET-UHFFFAOYAA
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 8gm/kg (8000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0570546, |