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| CAS No.: | 104-76-7 |
|---|---|
| Name: | 2-Ethylhexanol |
| Article Data: | 177 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H18O |
| Molecular Weight: | 130.23 |
| Synonyms: | 2-Ethyl-1-hexanol;2-Ethyl-1-hexyl alcohol;2-Ethylhexylalcohol;Conol 10WS;Ethylhexanol;G 301;NSC 9300; |
| EINECS: | 203-234-3 |
| Density: | 0.821 g/cm3 |
| Melting Point: | -76 °C(lit.) |
| Boiling Point: | 184.6 °C at 760 mmHg |
| Flash Point: | 77.2 °C |
| Solubility: | Water Solubility :1 g/L (20 °C) |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 37/38-41-36-21 |
| Safety: | 26-36/37/39 |
| PSA: | 20.23000 |
| LogP: | 2.19510 |
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2-(2-ethylhexyloxy)-tetrahydro-2H-pyran
- 104-76-7
2-Ethylhexyl alcohol
| Conditions | Yield |
|---|---|
| With methanol at 20℃; for 0.5h; | 98% |
| With methanol at 20℃; for 0.916667h; | 94% |
| Conditions | Yield |
|---|---|
| With hydrogen at 110℃; under 18751.9 Torr; for 28h; Inert atmosphere; | 96% |
| With Ni/γ-Al2O3 catalyst at 180℃; under 15001.5 Torr; for 1.33333h; Catalytic behavior; Pressure; Temperature; Time; | 93.8% |
| With sodium butanolate at 310℃; unter Druck; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; samarium diiodide; water In tetrahydrofuran for 0.00277778h; Ambient temperature; | 94% |
| With sodium hydroxide; samarium diiodide In tetrahydrofuran; water for 0.00333333h; Ambient temperature; | 94% |
| With nonan-1-al; samarium diiodide; samarium(III) trifluoromethanesulfonate In tetrahydrofuran; methanol; potassium hydroxide at 20℃; for 0.133333h; Reduction; | 93 % Chromat. |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; Raney(R) nickel 2800; isopropyl alcohol In water for 0.5h; Heating; | 90% |
| With sodium tetrahydroborate; tetrabutylammomium bromide In benzene at 20 - 25℃; for 1h; | 85% |
| With Zr(BH4)2Cl2(dabco)2 In water for 0.5h; Heating; | 85% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; dichloro(pentamethylcyclopentadienyl) iridium; 1,7-Octadiene In para-xylene at 120℃; for 4h; Guerbet reaction; | 83% |
| With calcium carbide at 275℃; for 6h; Autoclave; | 32.6% |
| With dicarbonyl(η4-3,4-bis(4-methoxyphenyl)-2,5-diphenylcyclopenta-2,4-dienone)(iodine)ruthenium[1,3 -dimethylimidazolium]; p-benzoquinone; sodium hydroxide at 150℃; for 4h; Reagent/catalyst; Schlenk technique; Inert atmosphere; | 32.9% |
| Conditions | Yield |
|---|---|
| With Ni/γ-Al2O3 catalyst under 7500.75 Torr; | A 80.1% B 19.9% |
| With methanol; nickel boride; diborane for 0.5h; Ambient temperature; | A 51.2% B 40.9% |
| With Pd0078Co5790B42.02; hydrogen In ethanol at 99.84℃; under 7500.75 Torr; for 4h; Autoclave; | |
| With hydrogen; palladium In ethanol at 99.84℃; under 7500.75 Torr; for 4h; Autoclave; | |
| With butan-1-ol at 180℃; under 11103.3 Torr; for 4h; Reagent/catalyst; Temperature; Autoclave; Inert atmosphere; |
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2-propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester
A
- 104-76-7
2-Ethylhexyl alcohol
B
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n-hexadecyl 4-methoxycinnamate
| Conditions | Yield |
|---|---|
| With aluminium trichloride 1.) 90 deg C, 50 h, 2.) reflux, 26 h; | A n/a B 75% |
- 123-72-8
butyraldehyde
A
- 123-05-7
d,l-2-ethylhexanal
B
- 104-76-7
2-Ethylhexyl alcohol
C
- 645-62-5
2-ethylhexenal
D
- 71-36-3
butan-1-ol
| Conditions | Yield |
|---|---|
| With hydrogen at 180℃; under 30003 Torr; for 10h; Catalytic behavior; Autoclave; Inert atmosphere; Green chemistry; Overall yield = 97.7 %; | A 73% B 1.1% C 2% D 4.5% |
| With hydrogen at 180℃; under 30003 Torr; for 10h; Catalytic behavior; Autoclave; Inert atmosphere; Green chemistry; Overall yield = 91.7 %; | A 54.6% B 0.2% C 27.3% D 2.3% |
| With hydrogen at 180℃; under 30003 Torr; for 10h; Catalytic behavior; Autoclave; Inert atmosphere; Green chemistry; Overall yield = 100 %; | A 33% B 1.6% C 36.7% D 1.6% |
| With hydrogen; zeolite NaX; platinum at 150℃; Product distribution; further catalysts; further temperature; |
- 18908-66-2
2-ethylhexyl bromide
- 123-31-9
hydroquinone
A
- 104-76-7
2-Ethylhexyl alcohol
B
- 110126-93-7
1,4-bis((2-ethylhexyl)oxy)benzene
| Conditions | Yield |
|---|---|
| With ethanol; potassium hydroxide In methanol for 18h; Reflux; | A n/a B 64% |
| Conditions | Yield |
|---|---|
| With hydrogen at 180℃; under 30003 Torr; for 10h; Catalytic behavior; Reagent/catalyst; Autoclave; Inert atmosphere; Green chemistry; Overall yield = 100 %; | A n/a B 22.8% C 58.1% |
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Specification
The CAS registry number of 2-Ethylhexanol is 104-76-7. Its EINECS registry number is 203-234-3. The IUPAC name is 2-ethylhexan-1-ol. In addition, the molecular formula is C8H18O and the molecular weight is 130.23. It is also called 1-hexanol, 2-ethyl-. What's more, it is a kind of colourless liquid that is nearly insoluble in water but soluble in most organic solvents. And it belongs to the class of Industrial/Fine Chemicals. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant, the fire, water source and heat source
Physical properties about this chemical are: (1)ACD/LogP: 2.82; (2)ACD/LogD (pH 5.5): 2.82; (3)ACD/LogD (pH 7.4): 2.82; (4)ACD/BCF (pH 5.5): 81.41; (5)ACD/BCF (pH 7.4): 81.41; (6)ACD/KOC (pH 5.5): 811.45; (7)ACD/KOC (pH 7.4): 811.45; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.426; (13)Molar Refractivity: 40.6 cm3; (14)Molar Volume: 158.4 cm3; (15)Polarizability: 16.09 ×10-24cm3; (16)Surface Tension: 28 dyne/cm; (17)Density: 0.821 g/cm3; (18)Flash Point: 77.2 °C; (19)Enthalpy of Vaporization: 48.98 kJ/mol; (20)Boiling Point: 184.6 °C at 760 mmHg; (21)Vapour Pressure: 0.207 mmHg at 25°C.
Preparation of 2-Ethylhexanol: it is produced industrially by the aldol condensation of n-butyraldehyde, followed by hydrogenation of the resulting hydroxyaldehyde. The n-butyraldehyde is made by hydroformylation of propylene, either in a self-contained plant or as the first step in a fully-integrated facility. The equation is as follows:
Uses of 2-Ethylhexanol: It is commonly used as a low volatility solvent. And it is used in the production of plasticizers, defoaming agents, dispersants, antioxidants and oil additives. In addition, it can be used to get 3-bromomethyl-heptane. This reaction will need reagent 48percent aq. HBr, catalyst aliquat 336 and solvent chlorobenzene. The reaction time is 14 hours at reaction temperature of 100 °C. The yield is about 98.8%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating respiratory system. And it is harmful in contact with skin. Moreover, it has risk of serious damage to eyes. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: OCC(CC)CCCC
(2)InChI: InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
(3)InChIKey: YIWUKEYIRIRTPP-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 1860mg/kg (1860mg/kg) | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 20, Pg. 575, 1974. | |
| mouse | LD50 | intraperitoneal | 759mg/kg (759mg/kg) | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 20, Pg. 575, 1974. | |
| mouse | LD50 | oral | 2500mg/kg (2500mg/kg) | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 20, Pg. 575, 1974. | |
| mouse | LD50 | parenteral | 1670mg/kg (1670mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 775, 1979. | |
| rabbit | LD50 | oral | 1180mg/kg (1180mg/kg) | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 20, Pg. 575, 1974. | |
| rabbit | LD50 | skin | 1970mg/kg (1970mg/kg) | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 61, 1974. | |
| rat | LC | inhalation | > 2000ppm/6H (2000ppm) | Kodak Company Reports. Vol. 21MAY1971, | |
| rat | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | Hydrometallurgy. Vol. 3, Pg. 201, 1978. | |
| rat | LD50 | oral | 3730mg/kg (3730mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | American Industrial Hygiene Association Journal. Vol. 34, Pg. 493, 1973. |
| rat | LD50 | parenteral | 4600mg/kg (4600mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 775, 1979. | |
| rat | LD50 | skin | > 3gm/kg (3000mg/kg) | National Technical Information Service. Vol. OTS0524344, | |
| rat | LD50 | subcutaneous | 650mg/kg (650mg/kg) | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 61, 1974. |