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  • 626-82-4 Structure
  • Basic information

    1. Product Name: Butyl hexanoate
    2. Synonyms: Butyl ester of hexanoic acid;Butyl-n-hexanoate;n-Butyl n-hexanoate;N-HEXANOIC ACID N-BUTYL ESTER;N-CAPROIC ACID N-BUTYL ESTER;N-BUTYL HEXANOATE;N-BUTYL CAPROATE;BUTYL HEXANOATE
    3. CAS NO:626-82-4
    4. Molecular Formula: C10H20O2
    5. Molecular Weight: 172.26
    6. EINECS: 210-964-6
    7. Product Categories: N/A
    8. Mol File: 626-82-4.mol
    9. Article Data: 27
  • Chemical Properties

    1. Melting Point: -64.3°C
    2. Boiling Point: 61-62 °C (3 mmHg)
    3. Flash Point: 178 ºF
    4. Appearance: /
    5. Density: 0.866
    6. Vapor Pressure: 0.233mmHg at 25°C
    7. Refractive Index: 1.416
    8. Storage Temp.: Sealed in dry,Room Temperature
    9. Solubility: N/A
    10. CAS DataBase Reference: Butyl hexanoate(CAS DataBase Reference)
    11. NIST Chemistry Reference: Butyl hexanoate(626-82-4)
    12. EPA Substance Registry System: Butyl hexanoate(626-82-4)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: 24/25
    4. WGK Germany: 2
    5. RTECS: MO6950000
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 626-82-4(Hazardous Substances Data)

626-82-4 Usage

Description

Butyl hexanoate, also known as butyl caproate, is an organic compound with the chemical formula C10H20O2. It is a colorless liquid with a fruity odor and is soluble in organic solvents. Butyl hexanoate is commonly used as a solvent and a flavoring agent in various industries.

Uses

Used in Synthetic Lubricants:
Butyl hexanoate is used as a component in the preparation of low viscosity and high flammability ester synthetic oils. Its low viscosity and high flammability make it suitable for use in various applications, such as in the manufacturing of hydraulic fluids, metalworking fluids, and heat transfer fluids.
Used in Flavor and Fragrance Industry:
Butyl hexanoate is used as a flavoring agent in the food and beverage industry, imparting a fruity and sweet taste to various products. It is also used in the fragrance industry to create pleasant and appealing scents for perfumes, candles, and other scented products.
Used in Cosmetics and Personal Care Products:
Butyl hexanoate is used as a solvent in the formulation of cosmetics and personal care products, such as creams, lotions, and shampoos. Its ability to dissolve various ingredients makes it a valuable component in the development of these products.

Preparation

By esterification of hexanoic acid with n-butyl alcohol in benzene solution in the presence of p-toluene sulfonic acid; it is also formed in the fermentation of carbohydrates yielding n-butyl alcohol and acetone.

Synthesis Reference(s)

Journal of the American Chemical Society, 79, p. 4759, 1957 DOI: 10.1021/ja01574a045

Check Digit Verification of cas no

The CAS Registry Mumber 626-82-4 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 6,2 and 6 respectively; the second part has 2 digits, 8 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 626-82:
(5*6)+(4*2)+(3*6)+(2*8)+(1*2)=74
74 % 10 = 4
So 626-82-4 is a valid CAS Registry Number.
InChI:InChI=1/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

626-82-4 Well-known Company Product Price

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  • USP

  • (1082967)  Butylhexanoate  United States Pharmacopeia (USP) Reference Standard

  • 626-82-4

  • 1082967-3X500MG

  • 4,647.24CNY

  • Detail

626-82-4SDS

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 Butyl Hexanoate

1.2 Other means of identification

Product number -
Other names Hexanoic acid, butyl ester

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:626-82-4 SDS

626-82-4Synthetic route

(E)-butyl 2-hexenoate
54411-16-4

(E)-butyl 2-hexenoate

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With Triethoxysilane; water; propynoic acid methyl ester; palladium diacetate In tetrahydrofuran Ambient temperature;99%
hexanal
66-25-1

hexanal

butan-1-ol
71-36-3

butan-1-ol

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With tert.-butylhydroperoxide; indium(III) bromide; copper(II) perchlorate at 100℃; for 16h;91%
hexanoic acid
142-62-1

hexanoic acid

butan-1-ol
71-36-3

butan-1-ol

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With chloro-trimethyl-silane In diethyl ether for 3h; Heating;84%
With acid activated Indian bentonite In toluene for 8h; Heating;22%
With toluene-4-sulfonic acid; benzene
dibutyl ether
142-96-1

dibutyl ether

Hexanoyl chloride
142-61-0

Hexanoyl chloride

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With molybdenum(V) chloride In dichloromethane at 80℃; for 24h;78%
With molybdenum(V) chloride In 1,2-dichloro-ethane at 80℃; for 24h;78%
butan-1-ol
71-36-3

butan-1-ol

hexan-1-ol
111-27-3

hexan-1-ol

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; (2-((2-(diphenylphosphanyl)ethyl)(quinolin-2-ylmethyl)amino)ethyl)diphenylphosphine oxide; potassium carbonate In n-heptane at 120℃; for 16h;51%
n-Butyl chloride
109-69-3

n-Butyl chloride

hexanoic acid
142-62-1

hexanoic acid

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With benzyltrimethylammonium chloride for 0.166667h; Irradiation;33%
hexanoic acid
142-62-1

hexanoic acid

copper chromite

copper chromite

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: p-toluenesulphonic acid / benzene / 11 h / Heating
2: aq. K2CO3, tetrabutylammonium bromide / benzene / 6 h / Heating
View Scheme
S-hexanoyl-coenzyme-A
5060-32-2

S-hexanoyl-coenzyme-A

butan-1-ol
71-36-3

butan-1-ol

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With 1,4-dithio-D,L-threitol; recombinant VpAAT1 from Vasconcellea pubescens (Caricaceae), mountain papaya; glycerol at 30℃; for 2.5h; pH=7.5; aq. buffer; Enzymatic reaction;
(Z)-hexanoic acid 3-hexenyl ester
31501-11-8

(Z)-hexanoic acid 3-hexenyl ester

butan-1-ol
71-36-3

butan-1-ol

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With rape seed lipase In hexane at 40℃; for 96h; Enzymatic reaction;
penta-1,3-diene
504-60-9

penta-1,3-diene

carbon monoxide
201230-82-2

carbon monoxide

butan-1-ol
71-36-3

butan-1-ol

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
Stage #1: penta-1,3-diene; butan-1-ol With tris-(dibenzylideneacetone)dipalladium(0); methanesulfonic acid; 1,2-bis[di(t-butyl)phosphinomethyl]benzene In methanol for 0.25h; Sonication; Schlenk technique;
Stage #2: carbon monoxide With hydrogen In methanol under 22502.3 Torr;
Caproamide
628-02-4

Caproamide

butan-1-ol
71-36-3

butan-1-ol

butyl hexanoate
626-82-4

butyl hexanoate

Conditions
ConditionsYield
With zirconium-based metal-organic framework at 150℃;
butyl hexanoate
626-82-4

butyl hexanoate

Cu-Ba-Cr oxide

Cu-Ba-Cr oxide

hexan-1-ol
111-27-3

hexan-1-ol

Conditions
ConditionsYield
at 250℃; under 147102 Torr; Hydrogenation;
at 250℃; under 147102 Torr; Geschwindigkeit.Hydrogenation;
at 250℃; under 147102 Torr; Hydrogenation;
(Z)-3-Hexen-1-ol
928-96-1

(Z)-3-Hexen-1-ol

butyl hexanoate
626-82-4

butyl hexanoate

(Z)-hexanoic acid 3-hexenyl ester
31501-11-8

(Z)-hexanoic acid 3-hexenyl ester

Conditions
ConditionsYield
With rape seed lipase In hexane at 40℃; for 72h; Enzymatic reaction;

626-82-4Relevant articles and documents

Synthesis of lutein esters by using a reusable lipase-pluronic conjugate as the catalyst

Hou, Miao,Wang, Rui,Wu, Xiaoling,Zhang, Yifei,Ge, Jun,Liu, Zheng

, p. 1825 - 1829 (2015)

An enzymatic route to synthesize lutein esters was investigated using a lipase-Pluronic conjugate as the catalyst. For the synthesis of lutein palmitate, the enzymatic process gave a conversion of 85 % for lutein and a product purity of 96 % at 50 °C within 12 h, whereas the free lipase catalyzed process achieved a conversion below 10 %. To demonstrate the generality of this enzymatic process, lutein laurate, lutein myristate and lutein stearate were also synthesized achieving conversions of 73.8, 88.5, 84.4 % respectively. Moreover, the lipase-Pluronic conjugate can be reused for batches in the synthesis of lutein esters. As demonstrated by this study, the enzyme-Pluronic conjugate holds great promise for practical applications in industrial biocatalysis. Graphical Abstract An enzymatic approach to synthesize lutein esters was investigated using a lipase-Pluronic conjugate as the catalyst.

MOFs based on 1D structural sub-domains with Br?nsted acid and redox active sites as effective bi-functional catalysts

Díaz, Urbano,Moreno, José María,Velty, Alexandra

, p. 3572 - 3585 (2020/06/25)

A novel family of lamellar MOF-type materials, which contain Br?nsted acid sites together with redox active centers, based on assembled 1D organic-inorganic nanoribbons were obtained through direct solvothermal synthesis routes, using specific monotopic benzylcarboxylate spacers with thiol substituents in thepara-position like structural modulator compounds and effective post-synthesis oxidized treatments to generate accessible sulfonic groups. Low-dimensional aluminum metal-organic materials, containing free sulfonic pendant groups (Al-ITQ-SO3H), were successfully tested in several acid reactions, such as acetalization, esterification and ring opening of epoxides with a significant impact on fine chemistry processes. The direct introduction of stabilized Pd nanoparticles, cohabitating with pendant sulfonic groups, allowed the preparation of active bi-functional MOF-type hybrid materials (Al-ITQ-SO3H/Pd) capable of carrying out one-pot two-step oxidation-acetalization reactions, exhibiting high yield and high activity during consecutive catalytic cycles.

Development and Validation of a Novel Free Fatty Acid Butyl Ester Gas Chromatography Method for the Determination of Free Fatty Acids in Dairy Products

Mannion, David T.,Furey, Ambrose,Kilcawley, Kieran N.

, p. 499 - 506 (2019/01/08)

Accurate quantification of free fatty acids in dairy products is important for both product quality control and legislative purposes. In this study, a novel fatty acid butyl ester method was developed, where extracted free fatty acids are converted to butyl esters prior to gas chromatography with flame ionization detection. The method was comprehensively validated to establish linearity (20-700 mg/L; R2 > 0.9964), limits of detection (5-8 mg/L), limits of quantification (15-20 mg/L), accuracy (1.6-5.4% relative error), interday precision (4.4-5.3% relative standard deviation), and intraday precision (0.9-5.6% relative standard deviation) for each individual free fatty acid. A total of 17 dairy samples were analyzed, covering diverse sample matrices, fat content, and degrees of lipolysis. The method was compared to direct on-column injection and fatty acid methyl ester methods and overcomes limitations associated with these methods, such as either column-phase absorption or deterioration, accurate quantification of short-chain free fatty acids, and underestimation of polyunsaturated free fatty acid.

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