CAS No.104-76-7,2-Ethylhexanol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	104-76-7
Name:	2-Ethylhexanol
Article Data:	177
Cas Database

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
Transport Information:	N/A
PSA:	20.23000
LogP:	2.19510

Synthetic route

: 100528-70-9
2-(2-ethylhexyloxy)-tetrahydro-2H-pyran

: 104-76-7
2-Ethylhexyl alcohol

Conditions

Conditions	Yield
With methanol at 20℃; for 0.5h;	98%
With methanol at 20℃; for 0.916667h;	94%

: 645-62-5
2-ethylhexenal

: 104-76-7
2-Ethylhexyl alcohol

Conditions

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;

: 149-57-5
2-Ethylhexanoic acid

: 104-76-7
2-Ethylhexyl alcohol

Conditions

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.

: 123-05-7
d,l-2-ethylhexanal

: 104-76-7
2-Ethylhexyl alcohol

Conditions

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%

: 71-36-3
butan-1-ol

: 104-76-7
2-Ethylhexyl alcohol

Conditions

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%

: 645-62-5
2-ethylhexenal

A: 123-05-7
d,l-2-ethylhexanal

B: 104-76-7
2-Ethylhexyl alcohol

Conditions

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;

: 36653-82-4
1-Hexadecanol

: 5466-77-3
2-propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester

A: 104-76-7
2-Ethylhexyl alcohol

B: 125628-87-7
n-hexadecyl 4-methoxycinnamate

Conditions

Conditions	Yield
With aluminium trichloride 1.) 90 deg C, 50 h, 2.) reflux, 26 h;	A n/a B 75%

...Expand

: 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

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;

...Expand

: 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

Conditions	Yield
With ethanol; potassium hydroxide In methanol for 18h; Reflux;	A n/a B 64%

...Expand

: 123-72-8
butyraldehyde

A: 104-76-7
2-Ethylhexyl alcohol

B: 645-62-5
2-ethylhexenal

C: 71-36-3
butan-1-ol

Conditions

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%

...Expand

Raw Materials

98-00-0

112-72-1

645-62-5

75-07-0

Downstream Products

123-05-7

67-56-1

331-87-3

146370-51-6

84-74-2

Total:257 Page 1 of 7 1 2 3 4 5 6 …7 Next>>

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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:

2-Ethylhexanol is produced industrially by the aldol condensation of n-butyraldehyde, followed by hydrogenation of the resulting hydroxyaldehyde

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%.

2-Ethylhexanol can be used to get 3-bromomethyl-heptane

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.