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Butyl benzoate is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

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  • 136-60-7 Structure
  • Basic information

    1. Product Name: Butyl benzoate
    2. Synonyms: 1-butylbenzoate;Anthrapole az;anthrapoleaz;Benzoicacidbutylestet;Butyl ester of benzoic acid;Butylbenzoat;Butylester kyseliny benzoove;butylesterkyselinybenzoove
    3. CAS NO:136-60-7
    4. Molecular Formula: C11H14O2
    5. Molecular Weight: 178.23
    6. EINECS: 205-252-7
    7. Product Categories: Organics;C10 to C11;Carbonyl Compounds;Esters;A-B;Alphabetical Listings;Flavors and Fragrances;A-BAlphabetic;Alpha Sort;B;BI - BZ;Volatiles/ Semivolatiles
    8. Mol File: 136-60-7.mol
  • Chemical Properties

    1. Melting Point: -22 °C
    2. Boiling Point: 250 °C
    3. Flash Point: 223 °F
    4. Appearance: Clear yellow/Oily Liquid
    5. Density: 1.01 g/mL at 25 °C(lit.)
    6. Vapor Pressure: 0.001mmHg at 25°C
    7. Refractive Index: n20/D 1.498(lit.)
    8. Storage Temp.: room temp
    9. Solubility: 0.06g/l
    10. Water Solubility: 34.1mg/L at 20℃
    11. Merck: 14,1552
    12. BRN: 1867073
    13. CAS DataBase Reference: Butyl benzoate(CAS DataBase Reference)
    14. NIST Chemistry Reference: Butyl benzoate(136-60-7)
    15. EPA Substance Registry System: Butyl benzoate(136-60-7)
  • Safety Data

    1. Hazard Codes: Xn,Xi
    2. Statements: 22-36/37/38
    3. Safety Statements: 26-36
    4. WGK Germany: 2
    5. RTECS: DG4925000
    6. TSCA: Yes
    7. HazardClass: N/A
    8. PackingGroup: N/A
    9. Hazardous Substances Data: 136-60-7(Hazardous Substances Data)

136-60-7 Usage

Chemical Properties

clear yellowish oily liquid. soluble in 95% ethanol and oil, with sweet and soft with astringent floral and paste fragrance, very light ambergris scent, woody and spicy underlying fragrance. The aroma is weak and lingers long.

Uses

Butyl benzoate is used as a solvent for cellulose ether, a dye carrier for textiles, and a perfume ingredient . It occurs naturally as a volatile component of various fruits and vegetables. It has been approved by the FDA as an indirect food additive for use as a component of adhesives.

Application

Butyl benzoate has been used as:preservative in commercial cosmetic lotionsas involatile solvent, for sampling of isocyanates with silica gel solid phase extraction

Definition

ChEBI: Butyl benzoate is a benzoate ester obtained by condensation of benzoic acid and butanol. It is used as a perfume ingredient and as a solvent for cellulose ether, a dye carrier for textiles. It has a role as an antimicrobial food preservative, a fragrance and a plant metabolite.

Production Methods

Butyl benzoate is formed by the direct esterification of n-butyl alcohol with benzoic acid under azeotropic conditions .

Synthesis Reference(s)

Journal of the American Chemical Society, 111, p. 8742, 1989 DOI: 10.1021/ja00205a039Synthetic Communications, 14, p. 857, 1984 DOI: 10.1080/00397918408075729The Journal of Organic Chemistry, 39, p. 3318, 1974 DOI: 10.1021/jo00937a003

Flammability and Explosibility

Notclassified

Safety Profile

Moderately toxic by skin contact. Mildly toxic by ingestion. Severe skin irritant and moderate eye irritant. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use Co2, dry chemical, water mist, fog, spray. When heated to decomposition it emits acrid and irritating fumes. See also ESTERS.

Check Digit Verification of cas no

The CAS Registry Mumber 136-60-7 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 1,3 and 6 respectively; the second part has 2 digits, 6 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 136-60:
(5*1)+(4*3)+(3*6)+(2*6)+(1*0)=47
47 % 10 = 7
So 136-60-7 is a valid CAS Registry Number.
InChI:InChI=1/C11H14O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3,(H,12,13)/p-1

136-60-7 Well-known Company Product Price

  • Brand
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  • CAS number
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  • Detail
  • Alfa Aesar

  • (A17010)  n-Butyl benzoate, 98%   

  • 136-60-7

  • 250g

  • 176.0CNY

  • Detail
  • Alfa Aesar

  • (A17010)  n-Butyl benzoate, 98%   

  • 136-60-7

  • 1000g

  • 577.0CNY

  • Detail
  • Supelco

  • (442667)  Butylbenzoate  analytical standard

  • 136-60-7

  • 000000000000442667

  • 234.00CNY

  • Detail

136-60-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name Butyl benzoate

1.2 Other means of identification

Product number -
Other names Anthrapole AZ

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:136-60-7 SDS

136-60-7Relevant articles and documents

Copper-catalyzed oxidative esterification of alcohols with aldehydes activated by Lewis acids

Yoo, Woo-Jin,Li, Chao-Jun

, p. 1033 - 1035 (2007)

An efficient oxidative esterification of aromatic and aliphatic aldehydes with simple alcohols was accomplished using catalytic amounts of Cu(ClO4)2·6H2O and InBr3 with tert-hydroperoxide as an oxidant.

Alcoholysis of benzotrichloride studied by liquid beam - Multiphoton ionization technique

Horimoto, Noriko,Mafune, Fumitaka,Kondow, Tamotsu

, p. 159 - 160 (1997)

Chemical reactions of benzotrichloride in an alcohol solution initiated by multiphoton ionization were observed by irradiation of a tightly focused laser beam at wavelength of 274 nm. The product ions ejected from the liquid surface were analyzed by a time-of-flight mass spectrometer. The mass spectra of the ions indicate that alcoholysis occurs between PhCCl+2 produced by multiphoton ionization and alcohol molecules, ROH, giving PhCCl(OR)+ and PhC(OR)+2.

STUDY OF INTERMOLECULAR INTERACTIONS IN A SYSTEM FOR EQUILIBRIUM CATALYTIC TRANSESTERIFICATION OF ESTERS. 1. REACTION OF BORON, TITANIUM, AND ARSENIC BUTOXIDES WITH ESTERS ACCORDING TO IR FOURIER SPECTROSCOPIC DATA

Komarova, L. I.,Lapina, N. N.,Lokshin, B. V.,Markova, G. D.,Vasnev, V. A.

, (1990)

IR spectroscopy was used to study solutions of esters of PHCOOR (R = Me, Bu, C7H15, (CH2)2OBu) in B(OBu)3, Ti(OBu)4, and As(OBu)3 and in mixtures of the latter with CCl4 and hexane.It is shown that weak complexes form between the ester molecules and B(OBu

Mechanism of Amine-Catalyzed Ester Formation from an Acid Chloride and Alcohol

Hubbard, Patricia,Brittain, William J.

, p. 677 - 683 (1998)

Stopped-flow FT-IR spectroscopy has been used to study the amine-catalyzed reactions of benzoyl chloride with either butanol or phenol in dichloromethane at 0 °C. There is a paucity of detailed rate information available in the literature for this process. Our goal was to determine whether amine catalysis operated by a nucleophilic-, specific-base-, or general-base-catalyzed mechanism. A large isotope effect was observed for butanol versus butanol-O-d which is consistent with a general- base-catalyzed mechanism. Some anomalous rate dependencies on reactant concentration and the relative rate of benzoyl chloride loss versus butyl benzoate formation were observed. The analogous reaction of phenol was studied in more detailed. An overall reaction order of three, and a negligible isotope effect for phenol versus phenol-d6 are consistent with either a base- or nucleophilic-catalyzed mechanism. The most interesting result with phenol was a large sensitivity of the rate of phenyl benzoate formation on small structural changes in the amine (e.g., diethylmethylamine versus triethylamine). We observed the key intermediate (acylammonium salt) in the nucleophilic process via NMR for solutions of benzoyl chloride and amine in the absence of alcohol; however, we did not observe this intermediate in the IR during ester formation [with the exception of 4-(dimethylamino)- pyridine]. While we can rule out specific-base catalysis (no evidence for phenoxide intermediates), it is difficult to completely eliminate nucleophilic catalysis.

Ligand free palladium catalyzed decarboxylative cross-coupling of aryl halides with oxalate monoester salts

Li, Yan,Chen, Huan-Huan,Wang, Chu-Fei,Xu, Xiao-Lan,Feng, Yi-Si

, p. 5796 - 5799 (2012)

Ligand free Pd-catalyzed decarboxylative cross-coupling of potassium oxalate monoester and derivatives with aryl iodides and bromides is described. Functionalized aromatic esters can be efficiently synthesized via this method with only 1.0 mol % Pd(OAc)2 catalyst without any phosphine ligand. This method illustrates an inexpensive and operationally simple method for the preparation of aromatic esters and acids, which is especially beneficial for a large scale synthesis.

Application of a new interface for rapid optimisation of bio-catalysed processes: Proteolytic digestion and an enzyme-catalysed transesterification as examples

Stencel, Lauren M.,Leadbeater, Nicholas E.

, p. 242 - 247 (2014)

The results of an evaluation of the iChemExplorer for the study of bio-catalysed processes are reported. The iChemExplorer comprises of a specially-designed sample tray and a control unit, the former of which replaces a traditional tray in an HPLC autosampler assembly. It can be heated and reaction mixtures can be agitated. The system has been used to study the trypsin digestion of insulin chain B, cytochrome c and bovine serum albumin as well as the lipase-catalysed transesterification reaction between ethyl benzoate and 1-butanol. The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014.

THE USE OF MICROWAWE OVENS FOR RAPID ORGANIC SYNTHESIS

Gedye, Richard,Smith, Frank,Westaway, Kenneth,Ali, Humera,Baldisera, Lorraine,at al.

, p. 279 - 282 (1986)

Four different types of organic reactions have been studied and seven different organic compounds have been prepared, under pressure in a microwave oven.Considerable rate increases have been observed.

Aromatic Acylation of Hydroxy Groups via the Rare SN1 Reaction Pathway

Bayliss, Mark A.,Homer, Roger B.,Shepherd, Martin J.

, p. 305 - 306 (1990)

The unusual reactivity of anthracene-9-carbonyl chloride indicates its acylation of low concentrations of hydroxy groups in aprotic organic solvents to proceed via an SN1 type mechanism.

MWCNTs/SnZrMoP nano-composite as Ba (II)-selective electrode and heterogeneous catalyst for esterification of primary alcohols

Kaur, Rupinder,Kaushal, Sandeep,Singh, Prit Pal

, p. 2379 - 2393 (2021)

The present investigation covers the synthesis, characterization and applications of a novel nano-composite of multiwalled carbon nanotubes–tin zirconium molybdophosphate (MWCNTs–SnZrMoP) ion exchanger. The synthesized material was characterized by various instrumental techniques viz. Fourier transform infrared spectroscopy (FT-IR), field emission scanning electron microscopy (FE-SEM), high-resolution transmission electron microscopy (HR-TEM), X-ray diffraction (XRD), and thermogravimetric/ differential thermal analysis (TGA/DTA). The nano-composite exhibited an ion exchange capacity of 2.56?meq?g?1, which is higher than its inorganic counterpart SnZrMoP (1.95?meq?g?1). The distribution studies confirmed that the as-synthesized nano-composite was selective for barium ions. The nano-composite was employed to fabricate an ion-selective electrode which showed a sub-Nernstian response for barium ions in the concentration range 1 × 10?7?M—1 × 10?1?M, with a response time of 11?s. The average slope of the calibration curve was observed to be 23.3?mV/decade with 1.78 × 10?8?M as limit of detection (LOD). The synthesized material was also used as a heterogeneous catalyst in esterification reactions of some primary alcohols due to its high mechanical, thermal and chemical stability. The esters produced were characterized by nuclear magnetic resonance (1H-NMR) and FT-IR techniques.

A more efficient catalyst for the carbonylation of chloroarenes

Maegerlein, Wolfgang,Indolese, Adriano F.,Beller, Matthias

, p. 2856 - 2859 (2001)

The right ligand enables the efficient carbonylation of unactivated chloroarenes. A general synthesis of benzoic acid derivatives is possible with the palladium - Ferrocenylphosphane catalysts (see scheme).

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