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41781-55-9

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Basic Information
CAS No.: 41781-55-9
Name: N,N-Dibutyl-1-methylpentylamine
Molecular Structure:
Molecular Structure of 41781-55-9 (N,N-Dibutyl-1-methylpentylamine)
Formula: C14H31N
Molecular Weight: 213.4
Synonyms: N,N-Dibutyl-1-methylpentylamine;2-Amino hexane hydrochloride;1-Dimethyl-pentylamine hydrochloride;
Density: 0.798 g/cm3
Boiling Point: 241.5 °C at 760 mmHg
Flash Point: 86.1 °C
Appearance: white to off-white powder
PSA: 3.24000
LogP: 4.46730
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Specification

The systematic name of N,N-Dibutyl-1-methylpentylamine is 2-hexanamine, N,N-dibutyl-. With the CAS registry number 41781-55-9, it is also named as 1-Dimethyl-pentylamine hydrochloride. The product is white to off-white powder. In addition, its molecular formula is C14H31N and its molecular weight is 213.40.

The other characteristics of N,N-Dibutyl-1-methylpentylamine can be summarized as: (1)ACD/LogP: 5.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 10.83; (6)ACD/BCF (pH 7.4): 38.78; (7)ACD/KOC (pH 5.5): 25.42; (8)ACD/KOC (pH 7.4): 91.05; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 10; (12)Index of Refraction: 1.441; (13)Molar Refractivity: 70.58 cm3; (14)Molar Volume: 267.2 cm3; (15)Polarizability: 27.98×10-24cm3; (16)Surface Tension: 27.5 dyne/cm; (17)Density: 0.798 g/cm3; (18)Flash Point: 86.1 °C; (19)Enthalpy of Vaporization: 47.84 kJ/mol; (20)Boiling Point: 241.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0358 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CCCCC(C)N(CCCC)CCCC
(2)InChI:InChI=1/C14H31N/c1-5-8-11-14(4)15(12-9-6-2)13-10-7-3/h14H,5-13H2,1-4H3
(3)InChIKey:WMJSFJJSJHUGOW-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C14H31N/c1-5-8-11-14(4)15(12-9-6-2)13-10-7-3/h14H,5-13H2,1-4H3
(5)Std. InChIKey:WMJSFJJSJHUGOW-UHFFFAOYSA-N