IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name1-Butyl acetateIUPAC Namebutyl acetateMolecular StructureCAS Registry Number 123-86-4EINECS Number204-658-1MDL NumberMFCD00009445Beilstein Registry Number1741921SynonymsButyl acetateN-BUTYL ACETATE123-86-4Acetic acid, butyl esterButyl ethanoate1-Butyl acetateAcetic Acid Butyl Estern-Butylacetaten-Butyl ethanoateButylacetatAcetic acid n-butyl esterAcetate de butyleButylacetaten1-acetoxybutaneOctan n-butyluButyle (acetate de)Butylester kyseliny octoveButyl ester of acetic acidNSC 9298Butile(acetati di)1-Butanol, acetateMFCD00009445CH3COO(CH2)3CH3n-Butyl acetate, HPLC GradeDTXSID3021982CHEBI:31328NSC-92981-Butylacetate464P5N1905Butyl acetate, n-Butylacetat Butylacetaten Octan n-butylu n-Butyl acetate (natural)Acetate de butyle Butyle (acetate de) Butile (acetati di)CCRIS 2287HSDB 152Butile (acetati di) Butylester kyseliny octove EINECS 204-658-1BRN 1741921ACETIC ACID,BUTYL ESTERAI3-00406nBuOAcAcOBuBuOAcUNII-464P5N1905n-BuOAcButyle(acetate de)Essigsaeurebutylesternormal-butyl acetateEssigsaeure-n-butylesterButyl ester, acetic acidEC 204-658-1Acetic acid, n-butyl esterBUTYL ACETATE SCHEMBL14969BUTYL ACETATE BUTYL ACETATE 4-02-00-00143 (Beilstein Handbook Reference)WLN: 4OV1N-BUTYL ACETATE n-Butyl acetate, ACS reagentBUTYL ACETATE BUTYL ESTER ACETIC ACIDButyl acetate, AR, 99.5%Butyl acetate, LR, >=98%CHEMBL284391DTXCID101982BUTYL ACETATE N-BUTYL ACETATE FEMA NO. 2174n-Butyl acetate Biochemical gradeNSC9298Butyl acetate, ampule of 100 mgButyl acetate, analytical standardButyl acetate, anhydrous, >=99%AMY11075Butyl acetate, for HPLC, 99.7%n-Butyl acetate, analytical standardTox21_201052n-Butyl acetate, Semiconductor GradeSTL282735Butyl acetate, >=99%, FCC, FGAKOS000120198Butyl acetate, natural, >=98%, FGButyl acetate, ACS reagent, >=99.5%Butyl acetate, ReagentPlus(R), 99.5%NCGC00091573-01NCGC00091573-02NCGC00258605-01CAS-123-86-4Butyl acetate, puriss. p.a., ACS reagentA0024A0228Butyl acetate, SAJ first grade, >=98.0%FT-0621752Butyl acetate, JIS special grade, >=99.0%EN300-21265n-ButylacetateMolecular FormulaC6H12O2Molecular Weight116.16InChIInChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3InChI KeyDKPFZGUDAPQIHT-UHFFFAOYSA-NIsomeric SMILESCCCCOC(=O)C
Patent InformationPatent IDTitlePublication DateUS2020/28214ELECTROLYTE SOLUTION, ELECTROCHEMICAL DEVICE, LITHIUM ION SECONDARY BATTERY AND MODULE2020CN107325065Preparation method of 2,5-furandicarboxylic acid2017CN105237342Method for preparing alcohol through catalytic hydrogenation reduction of carboxylate2016WO2015/127372PROCESS FOR MAKING ESTERS OF 2-ACETOXYALKANOIC ACIDS USING AN ALPHA-HYDROXYALKANOIC ACID ESTER AND AN ACETATE ESTER AS STARTING MATERIALS2015
Physical Data
AppearanceTransparent liquid.no visible impuritiesButyl alcohol,%(m/m)≤0.13Acidity(as acetic acid%)(m/m)≤0.004Moisture,%(m/m) ≤0.2
Melting Point, °C -78.85120 - 126-73.5-73.3-77.9-76.8
Boiling Point, °CPressure (Boiling Point), Torr126125.8125118125.95759.826
Density, g·cm-3Measurement Temperature, °C29.9944.9939.9934.9924.990.8553744.99
Description (Association (MCS))Temperature (Association (MCS)), °CAdsorptionDesorptionAdsorption80
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hchloroform-d1Chemical shifts, Spectrum13Cchloroform-d12575
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Bands, SpectrumBands, Spectrumpotassium bromideBandsBandsKBr
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Spectrumdecane357.14 - 200 nmAbsorption maximaSpectrum900 - 2400 nmSpectrum700 - 2500 nm
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 1-Butyl acetate CAS 123-86-4
ConditionsYieldWith sodiu mmethylate In xylene at 150℃; under 2175.22 Torr; for 2h;Experimental ProcedureExample 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)SignalWarningGHS Hazard StatementsH226: Flammable liquid and vapor H336: May cause drowsiness or dizziness Precautionary Statement CodesP210, 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
DruglikenessLipinski rules componentMolecular Weight116.16logP1.591HBA2HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)26.3Rotatable Bond (RotB)4Matching Veber Rules2
Quantitative Results1 of 535Comment (Pharmacological Data)Bioactivities presentReferencePROCESS FOR PRODUCING HYDROGENATED ESTER, HYDROGENATION CATALYST FOR USE THEREIN, AND PROCESS FOR PRODUCING THE CATALYST2 of 535Comment (Pharmacological Data)Bioactivities presentReferenceAnti-allergic composition containing zwitterionic bicyclic compounds 3 of 535Comment (Pharmacological Data)Bioactivities presentReferenceNovel farnesyl protein transferase inhibitors as antitumor agents4 of 535Comment (Pharmacological Data)Bioactivities presentReferenceTETRACYCLINE COMPOUNDS HAVING TARGET THERAPEUTIC ACTIVITIES5 of 535Comment (Pharmacological Data)Bioactivities presentReferenceAqueous dispersion of nanocapsules with an oily core
Use PatternBUTYL 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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