1-Butyl acetate CAS#: 123-86-4; ChemWhat Code: 114276
Identification
| Product Name | 1-Butyl acetate |
| IUPAC Name | butyl acetate |
| Molecular Structure |  |
| CAS Registry Number | 123-86-4 |
| EINECS Number | 204-658-1 |
| MDL Number | MFCD00009445 |
| Beilstein Registry Number | 1741921 |
| Synonyms | Butyl acetate N-BUTYL ACETATE 123-86-4 Acetic acid, butyl ester Butyl ethanoate 1-Butyl acetate Acetic Acid Butyl Ester n-Butylacetate n-Butyl ethanoate Butylacetat Acetic acid n-butyl ester Acetate de butyle Butylacetaten 1-acetoxybutane Octan n-butylu Butyle (acetate de) Butylester kyseliny octove Butyl ester of acetic acid NSC 9298 Butile(acetati di) 1-Butanol, acetate MFCD00009445 CH3COO(CH2)3CH3 n-Butyl acetate, HPLC Grade DTXSID3021982 CHEBI:31328 NSC-9298 1-Butylacetate 464P5N1905 Butyl acetate, n- Butylacetat [German] Butylacetaten [Dutch] Octan n-butylu [Polish] n-Butyl acetate (natural) Acetate de butyle [French] Butyle (acetate de) [French] Butile (acetati di) CCRIS 2287 HSDB 152 Butile (acetati di) [Italian] Butylester kyseliny octove [Czech] EINECS 204-658-1 BRN 1741921 ACETIC ACID,BUTYL ESTER AI3-00406 nBuOAc AcOBu BuOAc UNII-464P5N1905 n-BuOAc Butyle(acetate de) Essigsaeurebutylester normal-butyl acetate Essigsaeure-n-butylester Butyl ester, acetic acid EC 204-658-1 Acetic acid, n-butyl ester BUTYL ACETATE [FCC] SCHEMBL14969 BUTYL ACETATE [FHFI] BUTYL ACETATE [INCI] 4-02-00-00143 (Beilstein Handbook Reference) WLN: 4OV1 N-BUTYL ACETATE [MI] n-Butyl acetate, ACS reagent BUTYL ACETATE [MART.] BUTYL ESTER ACETIC ACID Butyl acetate, AR, 99.5% Butyl acetate, LR, >=98% CHEMBL284391 DTXCID101982 BUTYL ACETATE [USP-RS] N-BUTYL ACETATE [HSDB] FEMA NO. 2174 n-Butyl acetate Biochemical grade NSC9298 Butyl acetate, ampule of 100 mg Butyl acetate, analytical standard Butyl acetate, anhydrous, >=99% AMY11075 Butyl acetate, for HPLC, 99.7% n-Butyl acetate, analytical standard Tox21_201052 n-Butyl acetate, Semiconductor Grade STL282735 Butyl acetate, >=99%, FCC, FG AKOS000120198 Butyl acetate, natural, >=98%, FG Butyl acetate, ACS reagent, >=99.5% Butyl acetate, ReagentPlus(R), 99.5% NCGC00091573-01 NCGC00091573-02 NCGC00258605-01 CAS-123-86-4 Butyl acetate, puriss. p.a., ACS reagent A0024 A0228 Butyl acetate, SAJ first grade, >=98.0% FT-0621752 Butyl acetate, JIS special grade, >=99.0% EN300-21265 n-Butylacetate |
| Molecular Formula | C6H12O2 |
| Molecular Weight | 116.16 |
| InChI | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 |
| InChI Key | DKPFZGUDAPQIHT-UHFFFAOYSA-N |
| Isomeric SMILES | CCCCOC(=O)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2020/28214 | ELECTROLYTE SOLUTION, ELECTROCHEMICAL DEVICE, LITHIUM ION SECONDARY BATTERY AND MODULE | 2020 |
| CN107325065 | Preparation method of 2,5-furandicarboxylic acid | 2017 |
| CN105237342 | Method for preparing alcohol through catalytic hydrogenation reduction of carboxylate | 2016 |
| WO2015/127372 | PROCESS FOR MAKING ESTERS OF 2-ACETOXYALKANOIC ACIDS USING AN ALPHA-HYDROXYALKANOIC ACID ESTER AND AN ACETATE ESTER AS STARTING MATERIALS | 2015 |
Physical Data
| Appearance | Transparent liquid.no visible impurities |
| Butyl alcohol,%(m/m) | ≤0.13 |
| Acidity(as acetic acid%)(m/m) | ≤0.004 |
| Moisture,%(m/m) | ≤0.2 |
| Melting Point, °C |
| -78.85 |
| 120 – 126 |
| -73.5 |
| -73.3 |
| -77.9 |
| -76.8 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 126 | |
| 125.8 | |
| 125 | |
| 118 | |
| 125.95 | 759.826 |
| Density, g·cm-3 | Measurement Temperature, °C |
| 29.99 | |
| 44.99 | |
| 39.99 | |
| 34.99 | |
| 24.99 | |
| 0.85537 | 44.99 |
| Description (Association (MCS)) | Temperature (Association (MCS)), °C |
| Adsorption | |
| Desorption | |
| Adsorption | 80 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | ||
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 25 | 75 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands, Spectrum | |
| Bands, Spectrum | potassium bromide |
| Bands | |
| Bands | KBr |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | decane | 357.14 – 200 nm |
| Absorption maxima | ||
| Spectrum | 900 – 2400 nm | |
| Spectrum | 700 – 2500 nm |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 1-Butyl acetate CAS 123-86-4
| Conditions | Yield |
| With sodiu mmethylate In xylene at 150℃; under 2175.22 Torr; for 2h; Experimental Procedure Example 10 Synthesis of sodium salt of 3-cyano-2-pentanone In an autoclave made of glass having an inner volume of 300 ml and equipped with a stirring device, a thermometer and a pressure gauge were charged 30.2 g (0.26 mol) of n-butyl acetate, 41.7 g-(0.60 mol) of butyronitrile, 10.8 g (0.20 mol) of sodium methoxide and 83 ml of xylene, and the mixture was reacted at 150° C. under spontaneous pressure (0.29 MPa (gauge pressure)) in a closed reaction vessel for 2 hours under nitrogen atmosphere.After completion of the reaction, the mixture was cooled to room temperature, and precipitated products were collected by filtration and dried to give 23.4 g of a sodium salt of 3-cyano-2-pentanone (isolation yield: 87.9%) as colorless powder. Physical property of sodium salt of 3-cyano-2-pentanone was as follows. 1H-NMR (DMSO-d6, 6 (ppm)); 0.83 (3H, t), 1.73 (3H, s), 1.92 (2H, q) | 87.9% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H226: Flammable liquid and vapor [Warning Flammable liquids] H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P319, P370+P378, P403+P233, P403+P235, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
No data available
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 116.16 |
| logP | 1.591 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 26.3 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Quantitative Results | ||
| 1 of 535 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | PROCESS FOR PRODUCING HYDROGENATED ESTER, HYDROGENATION CATALYST FOR USE THEREIN, AND PROCESS FOR PRODUCING THE CATALYST | |
| 2 of 535 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Anti-allergic composition containing zwitterionic bicyclic compounds | |
| 3 of 535 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Novel farnesyl protein transferase inhibitors as antitumor agents | |
| 4 of 535 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | TETRACYCLINE COMPOUNDS HAVING TARGET THERAPEUTIC ACTIVITIES | |
| 5 of 535 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Aqueous dispersion of nanocapsules with an oily core |
| Use Pattern |
| BUTYL ACETATE is used as solvent in coating,lacquer, printing ink, adhesive, leatheroid, nitrocellulose, etc. It is the solvent of some cosmetics, acting as medium boiling solvent of nail polishes to dissolve the epithelium forming agents, like nitrocellulose, acrylate and alkyd resins. It also can be used to prepare the remover of nail polishes. It is often mixed with ethyl acetate while in use. It is also applied to prepare perfume. It appea「s in the recipes of apricot, banana, pear and pineapple essences.In petroleum refining and pharmaceutical industry, it is used as extractant, especially the extractant of some antibiotics. And BUTYL ACETATE is an azeotrope former with good ab小ty to carry water. It is often used to condense some weak solution to reduce energy consumption. BUTYL ACETATE also can be used as analytical reagent verify thalium, stannum and tungsten, and determine molybdenum and rhenium. |
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