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68123-06-8

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Basic Information
CAS No.: 68123-06-8
Name: N-[3-(octyloxy)propyl]propane-1,3-diamine
Molecular Structure:
Molecular Structure of 68123-06-8 (N-[3-(octyloxy)propyl]propane-1,3-diamine)
Formula: C14H32N2O
Molecular Weight: 244.4167
Synonyms: N-(3-Octyloxy-n-propyl)-1,3-propylenediamine;
EINECS: 268-537-5
Density: 0.877 g/cm3
Boiling Point: 345.7 °C at 760 mmHg
Flash Point: 162.9 °C
PSA: 47.28000
LogP: 3.78320
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  • 1,3-Propanediamine,N<sup>1</sup>-[3-(octyloxy)propyl]-

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  • 1,3-Propanediamine,N<sup>1</sup>-[3-(octyloxy)propyl]-

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Specification

The 1,3-Propanediamine,N1-[3-(octyloxy)propyl]-, with the CAS registry number 68123-06-8, is also known as N-(3-Octyloxy-n-propyl)-1,3-propylenediamine. Its EINECS registry number is 268-537-5. This chemical's molecular formula is C14H32N2O and molecular weight is 244.4167. What's more, both its IUPAC name and systematic name are the same which is N'-(3-Octoxypropyl)propane-1,3-diamine.

Physical properties about 1,3-Propanediamine,N1-[3-(octyloxy)propyl]- are: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.37; (4)ACD/LogD (pH 7.4): -0.87; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 15.71 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 75.78 cm3; (15)Molar Volume: 278.4 cm3; (16)Polarizability: 30.04×10-24 cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 0.877 g/cm3; (19)Flash Point: 162.9 °C; (20)Enthalpy of Vaporization: 58.98 kJ/mol; (21)Boiling Point: 345.7 °C at 760 mmHg; (22)Vapour Pressure: 6.04E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(CCCNCCCN)CCCCCCCC
(2) InChI: InChI=1/C14H32N2O/c1-2-3-4-5-6-7-13-17-14-9-12-16-11-8-10-15/h16H,2-15H2,1H3
(3) InChIKey: PLVXZTCCPYSWNN-UHFFFAOYAG