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52696-91-0

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Basic Information
CAS No.: 52696-91-0
Name: 1-BUTYL-3,3-DIMETHYLUREA
Article Data: 1
Molecular Structure:
Molecular Structure of 52696-91-0 (1-BUTYL-3,3-DIMETHYLUREA)
Formula: C7H16N2O
Molecular Weight: 144.217
Synonyms: 3-Butyl-1, 1-dimethylurea;
Density: 0.916 g/cm3
Boiling Point: 275.1 °C at 760 mmHg
Flash Point: 120.2 °C
PSA: 32.34000
LogP: 1.44860
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Specification

The Urea, N'-butyl-N, N-dimethyl-, with the CAS registry number 52696-91-0, is also known as 1-(n-Butyl)-3, 3-dimethyl urea. This chemical's molecular formula is C7H16N2O and molecular weight is 144.21. What's more, its IUPAC name is 3-Butyl-1, 1-dimethylurea.

Physical properties about Urea, N'-butyl-N, N-dimethyl- are: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.72; (6)ACD/BCF (pH 7.4): 6.72; (7)ACD/KOC (pH 5.5): 136.07; (8)ACD/KOC (pH 7.4): 136.07; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 41.82 cm3; (15)Molar Volume: 157.2 cm3; (16)Polarizability: 16.58×10-24 cm3; (17)Surface Tension: 30.4 dyne/cm; (18)Density: 0.916 g/cm3; (19)Flash Point: 120.2 °C; (20)Enthalpy of Vaporization: 51.35 kJ/mol; (21)Boiling Point: 275.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00521 mmHg at 25 °C.

Preparation of Urea, N'-butyl-N, N-dimethyl-: this chemical is prepared by reaction of 1-Isocyanato-butane with Dimethylamine at ambient temperature. The reaction needs solvent CH2Cl2. The reaction time is 2 hours. The yield is about 72 %.

Preparation of Urea, N'-butyl-N, N-dimethyl-.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCCCC)N(C)C
(2) InChI: InChI=1/C7H16N2O/c1-4-5-6-8-7(10)9(2)3/h4-6H2,1-3H3,(H,8,10)
(3) InChIKey: XJQKHXXRLQIHMS-UHFFFAOYAD