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BENZOIC ACID 2-ETHYLHEXYL ESTER is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

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  • Basic information

    1. Product Name: BENZOIC ACID 2-ETHYLHEXYL ESTER
    2. Synonyms: BENZOIC ACID 2-ETHYLHEXYL ESTER;2-ETHYLHEXYL BENZOATE;TRANS-5-DECEN-1-YNE;benzoicacidethylhexylester;bezoicacid2-ethylhexylester;ETHYLHEXYL BENZOATE;t-5-DECEN-1-CYNE;Finsolv EB
    3. CAS NO:5444-75-7
    4. Molecular Formula: C15H22O2
    5. Molecular Weight: 234.33
    6. EINECS: 226-641-8
    7. Product Categories: N/A
    8. Mol File: 5444-75-7.mol
    9. Article Data: 15
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 170 °C / 20mmHg
    3. Flash Point: 132 °C
    4. Appearance: /
    5. Density: 0,97 g/cm3
    6. Vapor Pressure: 0.000507mmHg at 25°C
    7. Refractive Index: 1.4890-1.4930
    8. Storage Temp.: Sealed in dry,Room Temperature
    9. Solubility: N/A
    10. Water Solubility: 400μg/L at 20℃
    11. Stability: Incompatible with strong oxidizing agents. Combustible.
    12. CAS DataBase Reference: BENZOIC ACID 2-ETHYLHEXYL ESTER(CAS DataBase Reference)
    13. NIST Chemistry Reference: BENZOIC ACID 2-ETHYLHEXYL ESTER(5444-75-7)
    14. EPA Substance Registry System: BENZOIC ACID 2-ETHYLHEXYL ESTER(5444-75-7)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: 36/37/38
    3. Safety Statements: 26-36/37/39
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 5444-75-7(Hazardous Substances Data)

5444-75-7 Usage

Flammability and Explosibility

Nonflammable

Check Digit Verification of cas no

The CAS Registry Mumber 5444-75-7 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 5,4,4 and 4 respectively; the second part has 2 digits, 7 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 5444-75:
(6*5)+(5*4)+(4*4)+(3*4)+(2*7)+(1*5)=97
97 % 10 = 7
So 5444-75-7 is a valid CAS Registry Number.
InChI:InChI=1/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3

5444-75-7SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-Ethylhexyl Benzoate

1.2 Other means of identification

Product number -
Other names 2-ethylhexyl benzoate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Flavouring Agent: FLAVOURING_AGENT
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:5444-75-7 SDS

5444-75-7Synthetic route

benzoic acid methyl ester
93-58-3

benzoic acid methyl ester

2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

A

methanol
67-56-1

methanol

B

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With phosphorus pentoxide; potassium carbonate; Aliquat 336 In neat (no solvent) under 20 Torr; for 8h; Product distribution; Ambient temperature;A n/a
B 100%
With phosphorus pentoxide; potassium carbonate; Aliquat 336 In neat (no solvent) under 20 Torr; for 8h; Ambient temperature;A n/a
B 100%
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

benzoic acid
65-85-0

benzoic acid

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With titanium(IV) isopropylate In water at 170 - 220℃; for 4.5h; Inert atmosphere;98%
With hypophosphorous acid; toluene-4-sulfonic acid at 140℃; for 12h;92%
With toluene-4-sulfonic acid; benzene
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

2-benzoyl-4,5-dichloropyridazin-3(2H)-one
155164-66-2

2-benzoyl-4,5-dichloropyridazin-3(2H)-one

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
In neat (no solvent) at 100℃; for 0.0833333h; Sealed tube; Green chemistry;96%
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

benzoyl chloride
98-88-4

benzoyl chloride

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With triethylamine In chloroform at 0 - 20℃; for 6h;83%
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

N,N-dimethylbenzamide
611-74-5

N,N-dimethylbenzamide

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With cerium(IV) oxide at 175℃; for 36h; Inert atmosphere; Sealed tube;83%
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

benzoyl chloride
98-88-4

benzoyl chloride

A

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

B

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With 2,3-diethyl-2-cyclopropen-1-one In tert-butyl methyl ether at 60℃; for 24h; Catalytic behavior; Temperature;A 81%
B n/a
With 1-pyrrolidinecarboxaldehyde In 1,4-dioxane at 80℃; for 12h; Sealed tube; Green chemistry;A 52 %Spectr.
B 40 %Spectr.
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

benzamide
55-21-0

benzamide

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With cerium(IV) oxide In 1,3,5-trimethyl-benzene at 165℃; for 22h; Inert atmosphere;75%
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

carbon monoxide
201230-82-2

carbon monoxide

aniline
62-53-3

aniline

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
Stage #1: aniline With tetrafluoroboric acid; acetic acid; isopentyl nitrite In water at 20℃; for 0.0833333h;
Stage #2: 2-Ethylhexyl alcohol; carbon monoxide With Eosin Y In acetonitrile at 18℃; under 37503.8 Torr; for 4h; Inert atmosphere; Darkness; Irradiation;
58%
benzoic acid, butyl ester
136-60-7

benzoic acid, butyl ester

sodium butanolate
2372-45-4

sodium butanolate

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
at 180℃;
benzoic acid, butyl ester
136-60-7

benzoic acid, butyl ester

sodium butanolate
2372-45-4

sodium butanolate

A

2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

B

Velate 368
5444-75-7

Velate 368

C

butyrophenone
495-40-9

butyrophenone

D

butan-1-ol
71-36-3

butan-1-ol

Conditions
ConditionsYield
at 180℃;
benzoic acid methyl ester
93-58-3

benzoic acid methyl ester

2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
cobalt(II) diacetate tetrahydrate at 260℃; Inert atmosphere;
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

toluene
108-88-3

toluene

A

2-ethylhexyl 2-ethylhexanoate
7425-14-1

2-ethylhexyl 2-ethylhexanoate

B

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With Oxone; Pyridine-2,6-dicarboxylic acid; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tetrabutylammomium bromide; iron(II) acetate at 110℃; for 48h; Sealed tube;A 70 %Chromat.
B n/a
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

benzoyl chloride
98-88-4

benzoyl chloride

A

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

B

(2-ethylhex-1-yl) formiate
5460-45-7

(2-ethylhex-1-yl) formiate

C

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With N,N-dimethyl-formamide at 100℃; for 2.25h; Sealed tube;A 21.48 g
B n/a
C n/a

5444-75-7Downstream Products

5444-75-7Relevant articles and documents

Esterification of Tertiary Amides by Alcohols Through C?N Bond Cleavage over CeO2

Toyao, Takashi,Nurnobi Rashed, Md.,Morita, Yoshitsugu,Kamachi, Takashi,Hakim Siddiki,Ali, Md. A.,Touchy,Kon, Kenichi,Maeno, Zen,Yoshizawa, Kazunari,Shimizu, Ken-ichi

, p. 449 - 456 (2018/09/11)

CeO2 has been found to promote ester forming alcoholysis reactions of tertiary amides. The present catalytic system is operationally simple, recyclable, and it does not require additives. The esterification process displays a wide substrate scope (>45 examples; up to 93 % isolated yield). Results of a density functional theory (DFT) study combined with in situ FT-IR observations indicate that the process proceeds through rate limiting addition of a CeO2 lattice oxygen to the carbonyl group of the adsorbed acetamide species with energy barrier of 17.0 kcal/mol. This value matches well with experimental value (17.9 kcal/mol) obtained from analysis of the Arrhenius plot. Further studies by in situ FT-IR and temperature programmed desorption using probe molecules demonstrate that both acidic and basic properties are important, and consequently, CeO2 showed the best performance for the C?N bond cleavage reaction.

Plasticizer composition and resin composition including same

-

Page/Page column 16-17, (2020/12/18)

The present invention relates to a plasticizer composition, which includes a terephthalate-based material in which alkyl groups bonded to a diester group have a weight average carbon number of greater than 7 and less than 9 and a monobenzoate-based material including one or more compounds represented by Chemical Formula 1, wherein a weight ratio of the terephthalate-based material and the monobenzoate-based material is 99:1 to 1:99. Such a plasticizer composition is environmentally friendly, and can also improve properties such as tensile strength, elongation rate, hardness, and the like and migration resistance to stress so as to be suitable for use.

Nucleophilic Substitutions of Alcohols in High Levels of Catalytic Efficiency

Stach, Tanja,Dr?ger, Julia,Huy, Peter H.

supporting information, p. 2980 - 2983 (2018/05/28)

A practical method for the nucleophilic substitution (SN) of alcohols furnishing alkyl chlorides, bromides, and iodides under stereochemical inversion in high catalytic efficacy is introduced. The fusion of diethylcyclopropenone as a simple Lewis base organocatalyst and benzoyl chloride as a reagent allows notable turnover numbers up to 100. Moreover, the use of plain acetyl chloride as a stoichiometric promotor in an invertive SN-type transformation is demonstrated for the first time. The operationally straightforward protocol exhibits high levels of stereoselectivity and scalability and tolerates a variety of functional groups.

A General Catalytic Method for Highly Cost- and Atom-Efficient Nucleophilic Substitutions

Huy, Peter H.,Filbrich, Isabel

supporting information, p. 7410 - 7416 (2018/04/30)

A general formamide-catalyzed protocol for the efficient transformation of alcohols into alkyl chlorides, which is promoted by substoichiometric amounts (down to 34 mol %) of inexpensive trichlorotriazine (TCT), is introduced. This is the first example of a TCT-mediated dihydroxychlorination of an OH-containing substrate (e.g., alcohols and carboxylic acids) in which all three chlorine atoms of TCT are transferred to the starting material. The consequently enhanced atom economy facilitates a significantly improved waste balance (E-factors down to 4), cost efficiency, and scalability (>50 g). Furthermore, the current procedure is distinguished by high levels of functional-group compatibility and stereoselectivity, as only weakly acidic cyanuric acid is released as exclusive byproduct. Finally, a one-pot protocol for the preparation of amines, azides, ethers, and sulfides enabled the synthesis of the drug rivastigmine with twofold SN2 inversion, which demonstrates the high practical value of the presented method.

Formamides as Lewis Base Catalysts in SNReactions—Efficient Transformation of Alcohols into Chlorides, Amines, and Ethers

Huy, Peter H.,Motsch, Sebastian,Kappler, Sarah M.

supporting information, p. 10145 - 10149 (2016/08/16)

A simple formamide catalyst facilitates the efficient transformation of alcohols into alkyl chlorides with benzoyl chloride as the sole reagent. These nucleophilic substitutions proceed through iminium-activated alcohols as intermediates. The novel method, which can be even performed under solvent-free conditions, is distinguished by an excellent functional group tolerance, scalability (>100 g) and waste-balance (E-factor down to 2). Chiral substrates are converted with excellent levels of stereochemical inversion (99 %→≥95 % ee). In a practical one-pot procedure, the primary formed chlorides can be further transformed into amines, azides, ethers, sulfides, and nitriles. The value of the method was demonstrated in straightforward syntheses of the drugs rac-Clopidogrel and S-Fendiline.

Method for preparing colorless and transparent ethylhexyl benzoate

-

Paragraph 0014; 0015; 0028, (2017/03/28)

The invention discloses a method for preparing ethylhexyl benzoate. The method includes particular steps of continuously carrying out reaction on benzoic acid and 2-ethyl hexanol under the effects of catalysts at the reaction temperature of 140-150 DEG C under the control for 5-15 hours to obtain reaction products; adding alkali liquid into the reaction products and regulating a pH (potential of hydrogen) value of the reaction products until the reaction products are neutral; washing the reaction products by the aid of pure water and sodium sulfate; layering the reaction products and acquiring oil layers to obtain the ethylhexyl benzoate. The method has the advantages that reaction conditions are mild, and the method is convenient to implement and low in corrosiveness on equipment; the method is high in yield, and the ethylhexyl benzoate prepared by the aid of the method is colorless, clear and transparent.

Metal-free carbonylations by photoredox catalysis

Majek, Michal,Von Wangelin, Axel Jacobi

supporting information, p. 2270 - 2274 (2015/02/19)

The synthesis of benzoates from aryl electrophiles and carbon monoxide is a prime example of a transition-metalcatalyzed carbonylation reaction which is widely applied in research and industrial processes. Such reactions proceed in the presence of Pd or Ni catalysts, suitable ligands, and stoichiometric bases. We have developed an alternative procedure that is free of any metal, ligand, and base. The method involves a redox reaction driven by visible light and catalyzed by eosin Y which affords alkyl benzoates from arene diazonium salts, carbon monoxide, and alcohols under mild conditions. Tertiary esters can also be prepared in high yields. DFT calculations and radical trapping experiments support a catalytic photoredox pathway without the requirement for sacrificial redox partners.

Efficient and simple approaches towards direct oxidative esterification of alcohols

Ray, Ritwika,Jana, Rahul Dev,Bhadra, Mayukh,Maiti, Debabrata,Lahiri, Goutam Kumar

supporting information, p. 15618 - 15624 (2016/02/18)

The present article describes novel oxidative protocols for direct esterification of alcohols. The protocols involve successful demonstrations of both "cross" and "self" esterification of a wide variety of alcohols. The cross-esterification proceeds under a simple transition-metal-free condition, containing catalytic amounts of TEMPO (2,2,6,6-tetramethyl-1-piperidinyloxy)/TBAB (tetra-n-butylammonium bromide) in combination with oxone (potassium peroxo monosulfate) as the oxidant, whereas the self-esterification is achieved through simple induction of Fe(OAc)2/dipic (dipic=2,6-pyridinedicarboxylic acid) as the active catalyst under an identical oxidizing environment. One-pot oxidative esterification: A wide variety of alcohols undergo transition-metal-free (in the presence of oxone/2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO)/tetra-n-butylammonium bromide (TBAB)) selective "cross" esterification in moderate to excellent yields (see Figure). The "self" esterification process has however been achieved in the presence of Fe(OAc)2/2,6-pyridinedicarboxylic acid (dipic) as the active catalytic species under a similar oxidizing environment.

Versatile and sustainable alcoholysis of amides by a reusable CeO 2 catalyst

Siddiki, S. M. A. Hakim,Touchy, Abeda Sultana,Tamura, Masazumi,Shimizu, Ken-Ichi

, p. 35803 - 35807 (2014/11/07)

CeO2 catalyzed the esterification between an equivalent molar ratio of primary amides and alcohols under neutral conditions, which provides the first versatile reusable catalytic system for direct alcoholysis of amides to esters with wider scope and 67 times higher turnover number (TON) than previous catalytic systems.

Rapid and Ecofriendly Esterification of Alcohols with 2-Acylpyridazinones

Kim, Bo Ram,Sung, Gi Hyeon,Ryu, Ki Eun,Kim, Jeum-Jong,Yoon, Yong-Jin

, p. 3410 - 3414 (2014/01/06)

Atom-economical esterification is of great importance in green chemistry. In this work, we demonstrated the catalyst and additive free esterification of alcohols by their reaction with 2-acyl-4,5-dichloropyridazin-3(2H)- ones without solvent at 100 oC. Aliphatic and aromatic alcohols were converted into the corresponding esters in good to excellent yields. It is noteworthy that the reaction is solvent-free, atom-economic, easy-workup, and rapid and that the process is inexpensive.

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