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5-Methyl-1-hexanol

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Name

5-Methyl-1-hexanol

EINECS 211-023-2
CAS No. 627-98-5 Density 0.818 g/cm3
PSA 20.23000 LogP 1.80500
Solubility Slightly soluble in water Melting Point -30.45°C (estimate)
Formula C7H16O Boiling Point 161.3 °C at 760 mmHg
Molecular Weight 116.203 Flash Point 61.8 °C
Transport Information UN 1987 Appearance liquid
Safety 26 Risk Codes 22-38
Molecular Structure Molecular Structure of 627-98-5 (5-METHYL-1-HEXANOL) Hazard Symbols Xn
Synonyms

5-Methyl-1-hexanol;5-Methylhexanol;

Article Data 34

5-Methyl-1-hexanol Specification

The 5-Methyl-1-hexanol is an organic compound with the formula C7H16O. The IUPAC name of this chemical is 5-methylhexan-1-ol. With the CAS registry number 627-98-5, it is also named as 1-hexanol, 5-methyl-. The product's categories are Alcohols; C7 to C8; Oxygen Compounds. It is soluble in ethanol, acetone and ether, and slightly soluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP:2.29; (2)# of Rule of 5 Violations:0; (3)ACD/LogD (pH 5.5):2.29; (4)ACD/LogD (pH 7.4):2.29; (5)ACD/BCF (pH 5.5):32.12; (6)ACD/BCF (pH 7.4):32.12; (7)ACD/KOC (pH 5.5):417.07; (8)ACD/KOC (pH 7.4):417.07; (9)#H bond acceptors:1; (10)#H bond donors:1; (11)#Freely Rotating Bonds:5; (12)Index of Refraction:1.42; (13)Molar Refractivity:35.97 cm3; (14)Molar Volume:141.9 cm3; (15)Polarizability:14.26×10-24 cm3; (16)Surface Tension:27.3 dyne/cm; (17)Enthalpy of Vaporization:46.34 kJ/mol; (18)Vapour Pressure:0.792 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 116.120115; (21)MonoIsotopic Mass: 116.120115; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 8; (24)Complexity: 41.7.

Preparation of 5-Methyl-1-hexanol: It can be obtained by oxirane and (3-methyl-butyl)-magnesium bromide. This reaction reacts at 10 °C in 16 hours. The yield is 60%.

Uses of 5-Methyl-1-hexanol: It can be used in organic synthesis. For example: it reacts with 3-amino-3-phenyl-propionic acid to get C16H25NO2*ClH. The yield is 92%.

People can use the following data to convert to the molecule structure.
1. SMILES:OCCCCC(C)C
2. InChI:InChI=1/C7H16O/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
3. InChIKey:ZVHAANQOQZVVFD-UHFFFAOYAK

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