Name: 3,6,9,12-tetraoxatridecylamine
SKU: 85030-56-4

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Basic Information

Molecular Structure:
CAS No.:	85030-56-4
Name:	3,6,9,12-tetraoxatridecylamine
Article Data:	12

Formula:	C₉H₂₁NO₄
Molecular Weight:	207.27
Synonyms:	2,5,8,11-Tetraoxatridecan-13-amine(9CI);2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethylamine;3,6,9,12-Tetraoxatridecylamine;Triethylene glycol 2-aminoethyl methyl ether;
EINECS:	285-182-1
Density:	1.005 g/cm³
Boiling Point:	276.701 °C at 760 mmHg
Flash Point:	116.182 °C
PSA:	62.94000
LogP:	0.34160

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Specification

The 3,6,9,12-Tetraoxatridecylamine is an organic compound with the formula C₉H₂₁NO₄. The IUPAC name of this chemical is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine. With the CAS registry number 85030-56-4, it is also named as 2,5,8,11-tetraoxatridecan-13-amine. Additionally, it is liquid which is used to modify peptides and proteins with PEG on the C-termin.

The other characteristics of 3,6,9,12-Tetraoxatridecylamine can be summarized as: (1)ACD/LogP: -1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 12; (10)Index of Refraction: 1.439; (11)Molar Refractivity: 54.261 cm³; (12)Molar Volume: 206.223 cm³; (13)Polarizability: 21.511×10^-24 cm³; (14)Surface Tension: 33.985 dyne/cm; (15)Enthalpy of Vaporization: 51.522 kJ/mol; (16)Vapour Pressure: 0.005 mmHg at 25°C; (17)Rotatable Bond Count: 11; (18)Exact Mass: 207.147058; (19)MonoIsotopic Mass: 207.147058; (20)Topological Polar Surface Area: 62.9; (21)Heavy Atom Count: 14; (22)Complexity: 103.

People can use the following data to convert to the molecule structure.
1. SMILES:COCCOCCOCCOCCN
2. InChI:InChI=1/C9H21NO4/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-10H2,1H3
3. InChIKey:DQTQYVYXIOQYGN-UHFFFAOYAS