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4730-24-9

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Basic Information
CAS No.: 4730-24-9
Name: 2-BROMO-6-METHYLHEPTANE
Article Data: 4
Molecular Structure:
Molecular Structure of 4730-24-9 (2-BROMO-6-METHYLHEPTANE)
Formula: C8H17Br
Molecular Weight: 193.127
Synonyms: heptane,2-bromo-6-methyl-;2-BROMO-6-METHYLHEPTANE
Density: 1.106 g/cm3
Boiling Point: 182.9 °C at 760 mmHg
Flash Point: 56 °C
PSA: 0.00000
LogP: 3.59610
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Specification

The Heptane,2-bromo-6-methyl- has CAS registry number 4730-24-9. This chemical's molecular formula is C8H17Br and molecular weight is 193.12. What's more, its systematic name is 2-Bromo-6-methylheptane.

Physical properties about the Heptane,2-bromo-6-methyl- are: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.5; (4)ACD/LogD (pH 7.4): 4.5; (5)ACD/BCF (pH 5.5): 1547.75; (6)ACD/BCF (pH 7.4): 1547.75; (7)ACD/KOC (pH 5.5): 6680.14; (8)ACD/KOC (pH 7.4): 6680.14; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 46.76 cm3; (15)Molar Volume: 174.5 cm3; (16)Surface Tension: 26.8 dyne/cm; (17)Density: 1.106 g/cm3; (18)Flash Point: 56 °C; (19)Enthalpy of Vaporization: 40.19 kJ/mol; (20)Boiling Point: 182.9 °C at 760 mmHg; (21)Vapour Pressure: 1.08 mmHg at 25 °C.

Preparation: this chemical is prepared by 6-Methyl-heptan-2-ol. The reaction needs reagent Triphenylphosphine and solvent Acetonitrile. The reaction temperature is 0 °C. The yield is about 45 %.

The Heptane,2-bromo-6-methyl- can be obtained by 6-Methyl-heptan-2-ol

Uses: it is used to produce other chemicals. For example, it is used to produce 3-(1,5-Dimethylhexyl)-2-methyl-2-cyclopenten-1-one. This reaction needs reagent Na-Li alloy. Meanwhile, it needs solvent Diethyl ether. The reaction time is 3.5 h. The yield is about 45 %.

The Heptane,2-bromo-6-methyl- can react with 3-Ethoxy-2-methyl-2-cyclopenten-1-one to get 3-(1,5-Dimethylhexyl)-2-methyl-2-cyclopenten-1-one

You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C)CCCC(C)C
(2) InChI: InChI=1/C8H17Br/c1-7(2)5-4-6-8(3)9/h7-8H,4-6H2,1-3H3
(3) InChIKey: ZMWRLWROCBQAMW-UHFFFAOYAG