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| CAS No.: | 94-96-2 |
|---|---|
| Name: | 2-Ethyl-1,3-hexanediol |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C8H18O2 |
| Molecular Weight: | 146.23 |
| Synonyms: | 2-Ethyl-1,3-hexanediol;2-Ethyl-1,3-hexylene glycol;2-Ethyl-3-propyl-1,3-propanediol;2-Ethylhexanediol;3-Hydroxymethyl-n-heptan-4-ol;6-12;Diol-Kyowa 8;Ethohexadiol;NSC 3881;Octylene glycol;Repellent 612;Rutgers 612; |
| EINECS: | 202-377-9 |
| Density: | 0.935 g/cm3 |
| Melting Point: | -40 °C |
| Boiling Point: | 243 °C at 760 mmHg |
| Flash Point: | 129.4 °C |
| Solubility: | 42 g/L (20 °C) in water |
| Appearance: | clear liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 41 |
| Safety: | 25-26-39-46 |
| PSA: | 40.46000 |
| LogP: | 1.16590 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The 2-Ethyl-1,3-hexanediol, with the CAS registry number 94-96-2 and EINECS 202-377-9, it is also named as Ethyl hexanediol. The classification codes are Agricultural Chemical; Insect attractant, repellent and chemosterilant; Out-dated pesticide; Reproductive Effect; Skin / Eye Irritant. It is clear liquid which is slightly soluble in water, soluble in alcohol and ether. It is flammable by fire, heat and oxidants. When heated to decomposition it emits acrid smoke and irritating fumes. So the storage environment should be well-ventilated. Keep Ethylhexylene glycol separate from fire, heat and oxidants.
The other characteristics of 2-Ethyl-1,3-hexanediol can be summarized as:
(1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 5.24; (6)ACD/BCF (pH 7.4): 5.24; (7)ACD/KOC (pH 5.5): 113.89; (8)ACD/KOC (pH 7.4): 113.89; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 42.09 cm3; (15)Molar Volume: 156.3 cm3; (16)Surface Tension: 34.3 dyne/cm; (17)Enthalpy of Vaporization: 55.78 kJ/mol; (18)Vapour Pressure: 0.00558 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 146.13068; (21)MonoIsotopic Mass: 146.13068; (22)Topological Polar Surface Area: 40.5; (23)Heavy Atom Count: 10; (24)Complexity: 73.7.
Preparation of 2-Ethyl-1,3-hexanediol:
First, we can get butyraldehyde by the synthesis of propylene. In the presence of catalyst alkali or acid, butyraldehyde can form 2-ethyl-3-hydroxy hexanal by self-condensation. This compound is very unstable, so we can get Ethylhexylene glycol by hydrogenation.
Uses of 2-Ethyl-1,3-hexanediol:
It is used in organic synthesis and can be used to produce polyester resin, polyester plasticizers, polyurethane resin, etc. It is also effective vermifuge to mosquitoes. What's more, it can react with 2,4,6-trimethyl-benzenesulfonyl chloride to get 2,4,6-trimethylbenzolsulfonsaeure-1-(2-ethyl-3-hydroxy)-hexylester. The yield is 96%.
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Safety information of 2-Ethyl-1,3-hexanediol:
When you are using this chemical, please be cautious about it as the following:It has risk of serious damage to the eyes. So people should avoid contact with eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear eye / face protection. If swallowed, seek medical advice immediately and show this container or label.
People can use the following data to convert to the molecule structure.
1. Smiles:C([C@@H]([C@@H](CCC)O)CO)C
2. InChI:InChI=1/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
The following are the toxicity data of 2-Ethyl-1,3-hexanediol:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| chicken | LD50 | oral | 1400uL/kg (1.4mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
| guinea pig | LD50 | oral | 1900uL/kg (1.9mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
| guinea pig | LD50 | skin | > 10mL/kg (10mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
| mouse | LD50 | oral | 1900mg/kg (1900mg/kg) | Special Publication of the Entomological Society of America. Vol. 78-1, Pg. 52, 1978. | |
| rabbit | LD50 | oral | 2600mg/kg (2600mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 508, 1966. | |
| rabbit | LD50 | skin | 2gm/kg (2000mg/kg) | Pesticide Manual. Vol. 1, Pg. 208, 1968. | |
| rat | LC | inhalation | > 4800ppm/8H (4800ppm) | Union Carbide Data Sheet. Vol. 11/3/1971, | |
| rat | LD50 | oral | 1400mg/kg (1400mg/kg) | Special Publication of the Entomological Society of America. Vol. 78-1, Pg. 52, 1978. |