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123-86-4

Basic Information
CAS No.: 123-86-4
Name: Butyl acetate
Article Data: 259
Cas Database
Molecular Structure:
Molecular Structure of 123-86-4 (Butyl acetate)
Formula: C6H12O2
Molecular Weight: 116.16
Synonyms: BA
EINECS: 204-658-1
Density: 0.88 g/cm3
Melting Point: -74 °C (199 K, -101°F)
Boiling Point: 126 °C (399 K, 256°F)
Flash Point: 24 °C (297 K)
Solubility: 0.7 g/100 mL (20 °C) in water
Appearance: colourless liquid with fruity odor
Hazard Symbols: R10:; R66:; R67:;
Risk Codes: 10-66-67
Safety: 25
Transport Information: UN 1123 3/PG 3
PSA: 26.30000
LogP: 1.34960
Synthetic route
64-19-7

acetic acid

71-36-3

butan-1-ol

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
With crosslinked sulphonated polystyrene at 80℃; for 2h; Product distribution; other acids and solvents; var. catalysts, temp. and time;100%
zirconium(IV) oxide for 2h; Heating;100%
phosphomolybdic acid hydrate at 65 - 70℃; for 1h; Product distribution; Further Variations:; Catalysts; Reaction partners;100%
105-46-4

sec-Butyl acetate

71-36-3

butan-1-ol

A

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
With water; sodium butanolate at 30℃; for 0.0833333h; carried out in a reaction-distillation unit, industrial preparation;A n/a
B 100%
108-24-7

acetic anhydride

71-36-3

butan-1-ol

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
With N-methylmorpholinium propanesulfonic acid ammonium hydrogensulfate at 25℃; for 0.0333333h; Inert atmosphere; neat (no solvent); chemoselective reaction;99%
With SBA-15-Ph-Pr-SO3H at 20℃; for 0.05h;99%
With sulfonic group functionalized polyacrylonitrile preoxidated nanofiber mat at 60℃; for 3h;99.58%
Reaxys ID: 11464599

Reaxys ID: 11464599

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
at 105℃;99.1%
With hydrogen at 95.5℃;99.1%
at 102℃;95%
With hydrogen at 95.5℃; under 6750.68 Torr;94%
141-78-6

ethyl acetate

71-36-3

butan-1-ol

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
With 2C18H22N4*Zn(2+)*2C2F3O2(1-) for 18h;99%
With K5 for 2h; Heating;92%
With tin(IV) oxide at 200℃; further conditions: liquid phase, reflux;82%
108-05-4

vinyl acetate

71-36-3

butan-1-ol

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
With pseudomonas fuorescens lipase immobilized on multiwall carbon nano-tubes at 50℃; for 4.5h; Green chemistry;99%
With porcine pancreatic lipase In tetrahydrofuran for 48h; Ambient temperature; Yield given;
With steapsin lipase In hexane at 55℃; for 24h; Enzymatic reaction;99 %Chromat.
64-19-7

acetic acid

143885-04-5

butyloxy(diphenyl)-λ6-sulfanenitrile

A

123-86-4

acetic acid butyl ester

B

22731-83-5

S,S-diphenylsulphoximine

Conditions
ConditionsYield
With hydrogenchloride In chloroform-d1 at 20℃; for 0.25h;A 99%
B n/a
Reaxys ID: 11465424

Reaxys ID: 11465424

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
at 95.5℃;98.8%
109-65-9

1-bromo-butane

127-08-2

potassium acetate

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
With tetrabutylammomium bromide In neat (no solvent) at 60℃; for 2h;98%
Aliquat 336 for 20h; Ambient temperature;93%
PEG-400; silica gel In toluene for 3h; Heating; var. catalysts;56%
With aluminum oxide 1.) water, 2.) 85 deg C, 20 h;50%
With 18-crown-6-based covalent organic framework In acetonitrile at 85℃; for 5h;85 %Chromat.
126-73-8

phosphoric acid tributyl ester

127-09-3

sodium acetate

123-86-4

acetic acid butyl ester

Conditions
ConditionsYield
at 200 - 220℃; for 5h;96%
Heating;
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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