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| CAS No.: | 97-95-0 |
|---|---|
| Name: | 2-Ethyl-1-butanol |
| Molecular Structure: | |
|
|
|
| Formula: | C6H14O |
| Molecular Weight: | 102.177 |
| Synonyms: | 2-Ethylbutan-1-ol; |
| EINECS: | 202-621-4 |
| Density: | 0.814 g/cm3 |
| Melting Point: | -15 °C(lit.) |
| Boiling Point: | 146.499 °C at 760 mmHg |
| Flash Point: | 58.333 °C |
| Solubility: | Soluble in water (4 mg/ml at 25°C), alcohol, ether, and most organic solvents. |
| Appearance: | clear colorless to slightly yellowish liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 21/22 |
| Safety: | 36 |
| Transport Information: | UN 2275 3/PG 3 |
| PSA: | 20.23000 |
| LogP: | 1.41490 |
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| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethyl ether at -5 - 5℃; for 3h; Inert atmosphere; | 91.2% |
| With ethanol; sodium at 100℃; | |
| Hydrogenation; |
| Conditions | Yield |
|---|---|
| With chloroaluminium tetrahydroborate on poly(4-vinylpyridine) In ethanol for 9h; Heating; | 90% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethyl ether at -5 - 5℃; for 3h; Inert atmosphere; | 89.2% |
| With lithium borohydride In methanol; diethyl ether for 0.5h; Heating; | 87% |
| With sodium tetrahydroborate In methanol; tert-butyl alcohol Heating; | 84 % Chromat. |
| Conditions | Yield |
|---|---|
| With hydrogen at 150℃; under 9750.98 Torr; for 4.5h; | 87% |
| With poly-η-(pyridine)zinc borohydride In diethyl ether for 1.6h; Ambient temperature; | 80% |
| With hexarhodium hexadecacarbonyl; carbon monoxide; aminated polymer; water In benzene at 80℃; under 7600 Torr; for 24h; | 27 % Chromat. |
- 64-17-5
ethanol
- 141-52-6
sodium ethanolate
A
- 111-87-5
octanol
B
- 104-76-7
2-Ethylhexyl alcohol
C
- 97-95-0
2-ethyl-1-butanol
D
- 71-36-3
butan-1-ol
E
- 111-27-3
hexan-1-ol
| Conditions | Yield |
|---|---|
| With [HN-(CH2CH2PiPr2)2]Mn(CO)2Br at 150℃; for 24h; Temperature; Reagent/catalyst; Guerbet Reaction; Schlenk technique; | A n/a B n/a C n/a D 33% E n/a |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; diethyl ether |
- 97-96-1
2-Ethylbutyraldehyde
- 677-22-5
tert-butylmagnesium chloride
A
- 66719-47-9
4-ethyl-2,2-dimethyl-hexan-3-ol
B
- 97-95-0
2-ethyl-1-butanol
| Conditions | Yield |
|---|---|
| With diethyl ether |
- 97-96-1
2-Ethylbutyraldehyde
- 28276-08-6
1,1-dimethylpropylmagnesium chloride
A
- 97-95-0
2-ethyl-1-butanol
B
- 859976-92-4
5-ethyl-3,3-dimethyl-heptan-4-ol
- 19700-96-0, 19700-97-1, 58208-04-1, 112571-38-7, 144829-86-7, 1069-23-4
hexa-1,5-diene-3,4-diol
- 97-95-0
2-ethyl-1-butanol
| Conditions | Yield |
|---|---|
| With sulfuric acid at 100 - 120℃; Hydrieren des Reaktionsprodukts bis zur Aufnahme von 6 Atomen Wasserstoff; |
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- 9003-39-8Povidone
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- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
- Total:17 Page 1 of 1 1
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
The 2-Ethyl-1-butanol, with the CAS registry number 97-95-0, is also known as Ethyl butanol. It belongs to the classification code of Skin / Eye Irritant. Its EINECS registry number is 202-621-4. This chemical's molecular formula is C6H14O and molecular weight is 102.17. What's more, both its IUPAC name and systematic name are the same which is called 2-Ethyl-1-butanol. It should be stored in a cool, dry and well-ventilated place. 2-Ethyl-1-butanol is an organic chemical compound. It can be used to facilitate the separation of ethanol from water, which form an azeotrope that otherwise limits the maximum ethanol concentration.
Physical properties about 2-Ethyl-1-butanol are: (1)ACD/LogP: 1.702; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.70; (4)ACD/LogD (pH 7.4): 1.70; (5)ACD/BCF (pH 5.5): 11.57; (6)ACD/BCF (pH 7.4): 11.57; (7)ACD/KOC (pH 5.5): 200.76; (8)ACD/KOC (pH 7.4): 200.76; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.414; (14)Molar Refractivity: 31.34 cm3; (15)Molar Volume: 125.459 cm3; (16)Polarizability: 12.424×10-24cm3; (17)Surface Tension: 26.62 dyne/cm; (18)Density: 0.814 g/cm3; (19)Flash Point: 58.333 °C; (20)Enthalpy of Vaporization: 44.676 kJ/mol; (21)Boiling Point: 146.499 °C at 760 mmHg; (22)Vapour Pressure: 1.81 mmHg at 25 °C.
Preparation of 2-Ethyl-1-butanol: this chemical can be prepared by 2-ethyl-butyric acid methyl ester. The reaction occurs with reagent NaBH4 and other condition of heating for 0.5 hours. The yield is 87 %.
Uses of 2-Ethyl-1-butanol: it is used to produce other chemicals. For example, it can react with phosphoric acid trimethyl ester to get 1-methoxy-2-ethylbutane. This reaction needs reagent PPA at temperature of 180-190 °C. The reaction time is 3.5 hours. The yield is 71 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1) SMILES: OCC(CC)CC
(2) InChI: InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3
(3) InChIKey: TZYRSLHNPKPEFV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | intraperitoneal | 450mg/kg (450mg/kg) | "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4612, 1982. | |
| mouse | LD | intraperitoneal | > 400mg/kg (400mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 10, Pg. 453, 1975. | |
| rabbit | LD50 | oral | 1200mg/kg (1200mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 82, Pg. 377, 1944. | |
| rabbit | LD50 | skin | 1260uL/kg (1.26mL/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. | |
| rat | LD50 | intraperitoneal | 800mg/kg (800mg/kg) | "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4612, 1982. | |
| rat | LD50 | oral | 1850mg/kg (1850mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. |
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