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| | 2-HEXANOL Basic information |
| Product Name: | 2-HEXANOL | | Synonyms: | N-BUTYLMETHYLCARBINOL;BUTYL METHYL CARBINOL;(+/-)-2-HEXANOL;2-HEXANOL;2-HEXYL ALCOHOL;Hexanol-(2);n-C4H9CH(OH)CH3;n-Hexan-2-ol | | CAS: | 626-93-7 | | MF: | C6H14O | | MW: | 102.17 | | EINECS: | 210-971-4 | | Product Categories: | | | Mol File: | 626-93-7.mol |  |
| | 2-HEXANOL Chemical Properties |
| Melting point | -23 °C | | Boiling point | 136 °C (lit.) | | density | 0.814 g/mL at 20 °C
0.81 g/mL at 25 °C (lit.) | | refractive index | n20/D 1.414(lit.) | | Fp | 115 °F | | storage temp. | Flammables area | | form | Liquid | | pka | 15.31±0.20(Predicted) | | color | Clear colorless | | Odor | at 1.00 % in dipropylene glycol. chemical winey fruity fatty terpenic cauliflower | | Odor Type | winey | | biological source | synthetic | | Water Solubility | Soluble in water (13 g/L at 25°C), | | BRN | 1718996 | | Henry's Law Constant | 3.9×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) | | Stability: | Stable. Combustible. Incompatible with strong oxidizing agents. Mixtures with air may be explosive. | | Cosmetics Ingredients Functions | PERFUMING | | InChI | 1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3 | | InChIKey | QNVRIHYSUZMSGM-UHFFFAOYSA-N | | SMILES | CCCCC(C)O | | LogP | 1.702 (est) | | CAS DataBase Reference | 626-93-7(CAS DataBase Reference) | | EPA Substance Registry System | 2-Hexanol (626-93-7) |
| Hazard Codes | Xn,Xi | | Risk Statements | 10-36/37/38-22 | | Safety Statements | 16-26-36 | | RIDADR | UN 2282 3/PG 3 | | WGK Germany | 1 | | RTECS | MO8470000 | | TSCA | TSCA listed | | HazardClass | 3.2 | | PackingGroup | III | | HS Code | 29051990 | | Storage Class | 3 - Flammable liquids | | Hazard Classifications | Flam. Liq. 3 |
| | 2-HEXANOL Usage And Synthesis |
| Chemical Properties | colourless liquid | | Occurrence | Found among the constituents of several essential oils and aromas, notably apple, strawberry, tea, violet , Java citronella. Bourbon geranium, lavender, lavandin, spike, Litsea zeylanica; also identified in bitter orange . Preparation: By reduction of ethyl caproate with sodium alcoholate or by any other suitable means. | | Uses | (+/-)-2-Hexanol is s an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff field. It is used as perfuming agent. | | Definition | ChEBI: Hexan-2-ol is a hexanol in which the hydroxy group is at position 2. It has a role as a semiochemical, a plant metabolite and a human metabolite. It is a secondary alcohol and a hexanol. | | Synthesis Reference(s) | Journal of the American Chemical Society, 89, p. 1522, 1967 DOI: 10.1021/ja00982a043 | | Toxicity evaluation | The acute oral LD50 in mice was reported as 4 g/kg and in rats as 4.87 g/kg and 4.59 g/kg . The acute dermal LD50 in rabbits was reported as 3.1 ml/kg and as > 5 g/kg . The maximum period of survival of rats inhaling the saturated vapours of hexanol was reported as 8 hr . Gerarde & Ahlstrom found that aspiration of 0-2 ml alcohol C-6 caused respiratory arrest and instant death. Scala & Burtis studied the acute toxicity of commercial grade hexanol by several routes of administration in various species. The acute oral LD50 in rats was 3.67 g/kg and the acute dermal LD50 in rabbits was >2.6 g/kg. Dermal application resulted in signs of CNS toxicity. Inhalation exposure of mice, rats and guineapigs to atmospheres nearly saturated with the hexanol preparation for 6 hr elicited a questionable effect on CNS activity, moderate (but reversible) local irritation mainly involving the mucous membranes and slight lung congestion. | | General Description | 2-Hexanol is one of the constituent of Porella arboris-vitae extracts which has been determined by solid phase microextraction, gas chromatography-mass spectrometry (SPME GC-MS). | | Metabolism | n-Hexanol is metabolized by direct conjugation with glucuronic acid and by oxidation to the carboxylic acid and eventually to CO2. In the rabbit, direct conjugation is a minor pathway and oxidation the major pathway |
| | 2-HEXANOL Preparation Products And Raw materials |
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