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2-Butyl-5-hydroxymethylimidazole

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Name

2-Butyl-5-hydroxymethylimidazole

EINECS N/A
CAS No. 68283-19-2 Density 1.096 g/cm3
PSA 48.91000 LogP 1.24460
Solubility N/A Melting Point 94 °C
Formula C8H14N2O Boiling Point 379.2 °C at 760 mmHg
Molecular Weight 154.212 Flash Point 183.1 °C
Transport Information N/A Appearance N/A
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 68283-19-2 (2-Butyl-5-hydroxymethylimidazole) Hazard Symbols IrritantXi
Synonyms

1H-Imidazole-4-methanol,2-butyl- (9CI);(2-Butyl-1H-imidazol-4-yl)methanol;(2-Butyl-1H-imidazol-5-yl)methanol;2-Butyl-4-(hydroxymethyl)imidazole;2-Butyl-5-hydroxymethylimidazole;2-Butylimidazole-4-methanol;2-n-Butyl-4-(hydroxymethyl)imidazole;2-n-Butyl-4-imidazolemethanol;

Article Data 26

2-Butyl-5-hydroxymethylimidazole Specification

The 2-Butyl-5-hydroxymethylimidazole, with the CAS registry number 68283-19-2, has the systematic name of (2-butyl-1H-imidazol-5-yl)methanol. It belongs to the following product categories: Pharmacetical; Heterocyclic Compounds; Heterocycles. The molecular formula of the chemical is C8H14N2O.

The characteristics of 2-Butyl-5-hydroxymethylimidazole are as followings: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.68; (4)ACD/LogD (pH 7.4): -0.21; (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): 14.21; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.05 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 44.04 cm3; (15)Molar Volume: 140.6 cm3; (16)Polarizability: 17.46×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.096 g/cm3; (19)Flash Point: 183.1 °C; (20)Enthalpy of Vaporization: 66.16 kJ/mol; (21)Boiling Point: 379.2 °C at 760 mmHg; (22)Vapour Pressure: 2E-06 mmHg at 25°C.

Preparation of 2-Butyl-5-hydroxymethylimidazole: This chemical can be prepared by 1,3-dihydroxy-propan-2-one and pentanamidine hydrochloride. The reaction will need reagent NH3(gas), and the Reaction pressure 2327.2 Pa. And the yield is about 16%. 

Uses of 2-Butyl-5-hydroxymethylimidazole: It can be used to produce (2-butyl-5-iodo-3H-imidazol-4-yl)-methanol. This reaction will need reagent N-iodosuccinimide, and the menstruum dioxane and 2-methoxy-ethanol. The reaction time is 2 hours with temperature of 45°C, and the yield is about 86%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCc1cnc(n1)CCCC
(2)InChI: InChI=1/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)
(3)InChIKey: UZKBZGAMRJRWLR-UHFFFAOYAT

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