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Butyl acetate

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Butyl acetate

EINECS 204-658-1
CAS No. 123-86-4 Density 0.88 g/cm3
Solubility 0.7 g/100 mL (20 °C) in water Melting Point -74 °C (199 K, -101°F)
Formula C6H12O2 Boiling Point 126 °C (399 K, 256°F)
Molecular Weight 116.16 Flash Point 24 °C (297 K)
Transport Information UN 1123 3/PG 3 Appearance colourless liquid with fruity odor
Safety 25 Risk Codes 10-66-67
Molecular Structure Molecular Structure of 123-86-4 (Butyl acetate) Hazard Symbols
Synonyms

BA

 

Butyl acetate Specification

Butyl acetate, also called as Acetic acid, n-butyl ester, is a colourless flammable liquid with medium volatility and a characteristic fruity ester odor. The substance is an organic compound with the formula C6H12O2. Butyl acetate has the CAS registry number of 123-86-4 and EINECS registry number of 204-658-1. It is stable but incompatible with strong oxidizing agents, strong acids and strong bases. The substance is toxic to lungs, the nervous system, mucous membranes. 

Properties: Butyl acetate has excellent solvency characteristics for polymers, resins, oils and cellulose nitrate and is miscible with all common organic solvents, such as alcohols, ketones, aldehydes, glycols, ethers, glycol ethers and aromatic and aliphatic hydrocarbons. Butyl acetate is relatively difficult to dissolve in water compared with other lower homologue. Butyl acetate is an ester which reacts with acids to liberate heat along with alcohols and acids.

Butyl acetate heated with benzene in the presense of aluminum oxide to generate butylbenzene. Catalyzed by aluminum oxide at the temperature of 300-350 °C, it will generate chlorobutane, iso-butyl chloride and so on. It can also cause reaction of alcoholysis, ammonolysis, interesterification.

Properties computed from structure of Butyl acetate: (1)XLogP3: 1.8; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 4; (5)Exact Mass: 116.08373; (6)MonoIsotopic Mass: 116.08373; (7)Topological Polar Surface Area: 26.3; (8)Heavy Atom Count: 8; (9)Formal Charge: 0; (10)Complexity: 68.9; (11)Covalently-Bonded Unit Count: 1.

Preparation: Butyl acetate is commonly manufactured by acetic acid with the presence of catalytic sulfuric acid under reflux conditions, which can be called as Fischer esterification of a butanol isomer. Add acetic acid, butanol and sulfuric acid into the bottom of esterification reactors to react at the tempreature around 120 °C.

CH3COOH + CH3(CH2)3OH [H2SO4] → CH3COO(CH2)3CH3

Uses: Butyl acetate can be used in coatings, coatings for plastic, nail care, leather industry and as cosmetic / personal care solvent, fragrance solvent, extraction solvent, pharmaceuticals and cleaners. In addition, it is used as a solvent in the production of lacquers and other products. Butyl acetate is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. It is also applied to prepare perfume. In pharmaceutical industry, it is used as extractant. Butyl acetate is an azeotrope former with good ability to carry water. It is often used to condense some weak solution to reduce energy consumption.

When you are using Butyl acetate, you should be very cautious about it. It is flammable. And if repeated exposure, it may cause skin dryness or cracking. Moreover, its vapour may cause drowsiness and dizziness. You should avoid contact with eyes.

People can use the following data to convert to the molecule structure of Butyl acetate:
(1)Canonical SMILES: CCCCOC(=O)C
(2)InChI: InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
(3)InChIKey: DKPFZGUDAPQIHT-UHFFFAOYSA-N

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