Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate supplier

Name
Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate
EINECS
CAS No. 1150617-77-8
Article Data1
CAS DataBase
Density 1.082 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₆N₂O₂
Boiling Point 380 °C at 760 mmHg
Molecular Weight 196.249
Flash Point 183.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-imidazole-5-carboxylic acid, 2-methyl-4-(2-methylpropyl)-, methyl ester;5-Isobutyl-2-methyl-3H-imidazole-4-carboxylic acid methyl ester;
PSA 54.98000
LogP 1.70320

Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate Specification

The Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate, with the CAS registry number 1150617-77-8, is also called 1H-imidazole-5-carboxylic acid, 2-methyl-4-(2-methylpropyl)-, methyl ester. And the molecular formula of the chemical is C₁₀H₁₆N₂O₂.

The characteristics of Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate are as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 6.75; (6)ACD/BCF (pH 7.4): 7.8; (7)ACD/KOC (pH 5.5): 131.03; (8)ACD/KOC (pH 7.4): 151.36; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.98 Å²; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 54.14 cm³; (15)Molar Volume: 181.3 cm³; (16)Polarizability: 21.46×10^-24cm³; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.082 g/cm³; (19)Flash Point: 183.6 °C; (20)Enthalpy of Vaporization: 62.81 kJ/mol; (21)Boiling Point: 380 °C at 760 mmHg; (22)Vapour Pressure: 5.63E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1[nH]c(c(n1)CC(C)C)C(=O)OC
(2)InChI: InChI=1/C10H16N2O2/c1-6(2)5-8-9(10(13)14-4)12-7(3)11-8/h6H,5H2,1-4H3,(H,11,12)
(3)InChIKey: PUNKXLPHGNKGSN-UHFFFAOYAF

Product Name

Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate

Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate Specification

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