CAS No.589-35-5,3-METHYL-1-PENTANOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	589-35-5
Name:	3-METHYL-1-PENTANOL
Article Data:	42
Cas Database

Formula:	C₆H₁₄O
Molecular Weight:	102.177
Synonyms:	(DL)-3-Methylpentylalcohol;2-Ethyl-4-butanol;3-Ethyl-1-butanol;3-Methyl-1-pentanol;3-Methylpentanol;NSC 9466;
EINECS:	209-644-9
Density:	0.814 g/cm³
Melting Point:	-48.42°C (estimate)
Boiling Point:	153 °C at 760 mmHg
Flash Point:	58.9 °C
Solubility:	4300 mg/L at 25 °C in water
Appearance:	clear colorless liquid
Hazard Symbols:	Xi
Risk Codes:	10-36/37/38
Safety:	26-36
Transport Information:	UN 1987
PSA:	20.23000
LogP:	1.41490

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Specification

This chemical is called 1-Pentanol, 3-methyl-, and it can also be named as 3-Methylpentan-1-ol. With the CAS registry number of 589-35-5, its product categories are Alcohols; C2 to C6; Oxygen Compounds; Alphabetical Listings; Flavors and Fragrances; M-N. Additionally, this chemical should be sealed in the cool and dry place.

Other characteristics of the 1-Pentanol, 3-methyl- can be summarised as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 12.68; (6)ACD/BCF (pH 7.4): 12.68; (7)ACD/KOC (pH 5.5): 214.36; (8)ACD/KOC (pH 7.4): 214.36; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 31.33 cm³; (15)Molar Volume: 125.4 cm³; (16)Polarizability: 12.42×10^-24cm³; (17)Surface Tension: 26.6 dyne/cm; (18)Density: 0.814 g/cm³; (19)Flash Point: 58.9 °C; (20)Enthalpy of Vaporization: 45.4 kJ/mol; (21)Boiling Point: 153 °C at 760 mmHg; (22)Vapour Pressure: 1.26 mmHg at 25 °C.

Production method of this chemical: The 1-Pentanol, 3-methyl- could be obtained by the reactants of but-3-en-1-ol and chloro-diethyl-aluminium. This reaction needs the reagent of TiCl₄, and the solvent of CH₂Cl₂. The yield is 20 %. In addition, this reaction should be taken for 120 minutes at the temperature of -45 °C. The other condition is variation of added base.

Uses of this chemical: The 3-methyl-pentanoic acid could be obtained by the reactant of 1-Pentanol, 3-methyl-. This reaction needs the reagent of Calcium hypochlorite, aq. HCl, and the solvents of CCl₄, 2-methyl-propan-2-ol. The yield is 63 %. This reaction should be taken for 6 hours.

When you are using this chemical, please be cautious about it as the following: This chemical is flammable. Keep it away from the fire. It's irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: OCCC(C)CC
2.InChI: InChI=1/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
3.InChIKey: IWTBVKIGCDZRPL-UHFFFAOYAP