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| CAS No.: | 68815-55-4 |
|---|---|
| Name: | Octanoic acid, reaction products with 2-[(2-aminoethyl)amino]ethanol, acrylic acid alkylated (1:2), disodium salts |
| Molecular Structure: | |
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| Formula: | C15H31N2NaO4 |
| Molecular Weight: | 326.41 |
| Synonyms: | Octanoic acid, reaction products with 2-((2-aminoethyl)amino)ethanol, acrylic acid alkylated (1:2), disodium salts;sodium; 2-(2-aminoethylamino)ethanol; but-3-en-2-one; heptanoate;Disodium capryloamphodipropionate; |
| EINECS: | 272-383-4 |
| Boiling Point: | 222.6 °C at 760 mmHg |
| Flash Point: | 99.2 °C |
| PSA: | 115.48000 |
| LogP: | 1.08630 |
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Specification
The Caprylic acid, aminoethylethanolamine reaction product, diacrylic acid alkylated, disodium salt, with the CAS registry number 68815-55-4, is also known as Disodium capryloamphodipropionate. Its EINECS number is 272-383-4. This chemical's molecular formula is C15H31N2NaO4 and formula weight is 326.41. What's more, its IUPAC name is sodium; 2-(2-aminoethylamino)ethanol; but-3-en-2-one; heptanoate. Its classification code is TSCA UVCB.
Physical properties of Caprylic acid, aminoethylethanolamine reaction product, diacrylic acid alkylated, disodium salt are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): -0.22; (5)ACD/BCF (pH 5.5): 5.99; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 74.54; (8)ACD/KOC (pH 7.4): 1.2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 99.2 °C; (14)Enthalpy of Vaporization: 48.52 kJ/mol; (15)Boiling Point: 222.6 °C at 760 mmHg; (16)Vapour Pressure: 0.0578 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCC(=O)[O-].CC(=O)C=C.C(CNCCO)N.[Na+]
(2)InChI: InChI=1S/C7H14O2.C4H12N2O.C4H6O.Na/c1-2-3-4-5-6-7(8)9;5-1-2-6-3-4-7;1-3-4(2)5;/h2-6H2,1H3,(H,8,9);6-7H,1-5H2;3H,1H2,2H3;/q;;;+1/p-1
(3)InChIKey: OUYXUCIUWOVEPY-UHFFFAOYSA-M