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2-Ethyl-1-butanol

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Name

2-Ethyl-1-butanol

EINECS 202-621-4
CAS No. 97-95-0 Density 0.814 g/cm3
Solubility Melting Point -15 °C(lit.)
Formula C6H14O Boiling Point 146.499 °C at 760 mmHg
Molecular Weight 102.17 Flash Point 58.333 °C
Transport Information UN 2275 3/PG 3 Appearance clear colorless to slightly yellowish liquid
Safety 36 Risk Codes 21/22
Molecular Structure Molecular Structure of 97-95-0 (2-Ethyl-1-butanol) Hazard Symbols HarmfulXn
Synonyms

2-Ethylbutan-1-ol;

 

2-Ethyl-1-butanol Consensus Reports

Reported in EPA TSCA Inventory.

2-Ethyl-1-butanol Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

2-Ethyl-1-butanol 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 %.

2-Ethyl-1-butanol can be prepared by 2-ethyl-butyric acid methyl ester.

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 %.

 2-Ethyl-1-butanol can react with phosphoric acid trimethyl ester to get 1-methoxy-2-ethylbutane.

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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