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111-27-3

Basic Information
CAS No.: 111-27-3
Name: Hexyl alcohol
Molecular Structure:
Molecular Structure of 111-27-3 (Hexyl alcohol)
Formula: C6H14O
Molecular Weight: 102.17
Synonyms: Epal 6;NSC 9254;Pentylcarbinol;n-Hexan-1-ol;n-Hexanol;n-Hexylalcohol;Hexylalcohol (8CI);1-Hexyl alcohol;1-Hydroxyhexane;Amylcarbinol;Caproyl alcohol;1-Hexanol;
EINECS: 203-852-3
Density: 0.817 g/cm3
Melting Point: -52 °C(lit.)
Boiling Point: 158.153 °C at 760 mmHg
Flash Point: 60 °C
Solubility: 6 g/L (25 ºC)
Appearance: Colourless liquid
Hazard Symbols: HarmfulXn
Risk Codes: 22
Safety: 24/25
Transport Information: UN 2282 3/PG 3
PSA: 20.23000
LogP: 1.55900
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    Product name: Natural Hexyl Alcohol CAS No.:111-27-3 Molecule Formula:C6H14O Molecule Weight:102.18 Purity: 99.0% Package: 25kg/drum Description:Colorless transparent liquid Manufacture Standards:Enterprise Standard

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  • 1-Hexanol

  • Casno:

    111-27-3

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    Hexyl alcohol

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  • High Quality 1-Hexanol 99%

  • Casno:

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  • High purity 1-Hexanol

  • Casno:

    111-27-3

    High purity 1-Hexanol

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Specification

The Hexyl alcohol with CAS registry number of 111-27-3 is also called 1-Hydroxyhexane. The IUPAC name is hexan-1-ol. Its EINECS registry number is 203-852-3. In addition, the molecular formula is C6H14O and the molecular weight is 102.17. It belongs to the classes of Alkanols; Monofunctional & alpha,omega-Bifunctional Alkanes; Monofunctional Alkanes. And it is Colorless transparent liquid, with fruit fragrance, and slightly soluble in water, but miscible with ether and ethanol. What's more, it should be stored in a cool, ventilated and dry place.It is harmful if swallowed. You shoulad avoid contact with skin and eyes.

Physical properties about Hexyl alcohol are:
(1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.858; (4)ACD/LogD (pH 7.4): 1.858; (5)ACD/BCF (pH 5.5): 15.195; (6)ACD/BCF (pH 7.4): 15.195; (7)ACD/KOC (pH 5.5): 244.051; (8)ACD/KOC (pH 7.4): 244.051; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 31.381 cm3; (15)Molar Volume: 125.082 cm3; (16)Polarizability: 12.44 ×10-24cm3; (17)Surface Tension: 27.947 dyne/cm; (18)Density: 0.817 g/cm3; (19)Flash Point: 60 °C; (20)Enthalpy of Vaporization: 44.5 kJ/mol; (21)Boiling Point: 158.153 °C at 760 mmHg; (22)Vapour Pressure: 0.947 mmHg at 25°C.

Preparation of Hexyl alcohol:
Hexyl alcohol can be prepared by magnesium butylbromide and epoxyethane. The magnesium butylbromide can be prepared by bromobutane and magnesium. In the presence of catalyst iodine, you can make the bromine butane solution react with magnesium flocks under stirring. The reaction process must be controlled backflowing and without water. And you should control the dropping speed of bromine butane solution. After finish dropping, access the epoxy ethane at the cooling condition and control the speed in order to maintain the reaction temperature at 10 °C.
Hexyl alcohol can be prepared by magnesium butylbromide and epoxyethane

Uses of Hexyl alcohol:
Hexyl alcohol can be used in making preservatives and sleeping pills in medicine industry and manufacturing the plastic, synthetic lubricants, spices and medicine, etc. It also can be used as solvent of dye, all kinds of rubber, special printing ink, oil and natural resins. In addition, it can be used for analysis reagent and help solvent of nitric acid cellulose. Moreover, it can be used in baking goods, pudding and meat products.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCO;
(2)InChI: InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3;
(3)InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYAO.

The toxicity data of Hexyl alcohol is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LC inhalation > 1060ppm/6H (1060ppm)   Food and Cosmetics Toxicology. Vol. 13, Pg. 695, 1975.
mammal (species unspecified) LD50 unreported 2442mg/kg (2442mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse LC inhalation > 1060ppm/6H (1060ppm)   Food and Cosmetics Toxicology. Vol. 13, Pg. 695, 1975.
mouse LD50 intravenous 103mg/kg (103mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962.
mouse LD50 oral 1950mg/kg (1950mg/kg)   Hygiene and Sanitation Vol. 31(1-3), Pg. 310, 1966.
rabbit LD50 skin 3100uL/kg (3.1mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.
rat LD inhalation > 1060ppm/6H (1060ppm)   Food and Cosmetics Toxicology. Vol. 13, Pg. 695, 1975.
rat LD50 oral 720mg/kg (720mg/kg) LIVER: FATTY LIVER DEGERATION

KIDNEY, URETER, AND BLADDER: OTHER CHANGES

BLOOD: OTHER CHANGES
South African Medical Journal. Vol. 43, Pg. 795, 1969.