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| CAS No.: | 111-27-3 |
|---|---|
| Name: | Hexyl alcohol |
| Molecular Structure: | |
 |
|
| 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: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 24/25 |
| Transport Information: | UN 2282 3/PG 3 |
| PSA: | 20.23000 |
| LogP: | 1.55900 |
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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.
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. |
