ChemicalBook--->CAS DataBase List--->105-79-3

105-79-3

105-79-3 Structure

105-79-3 Structure
IdentificationMore
[Name]

Isobutyl hexanoate
[CAS]

105-79-3
[Synonyms]

2-METHYLPROPYL HEXANOATE
BUTYL ISO, CAPROATE
BUTYL ISO, HEXANOATE
FEMA 2202
HEXANOIC ACID ISOBUTYL ESTER
ISOBUTYL CAPROATE
ISOBUTYL HEXANOATE
ISOBUTYL N-HEXANOATE
LABOTEST-BB LT00053713
N-CAPROIC ACID ISOBUTYL ESTER
N-HEXANOIC ACID ISOBUTYL ESTER
Hexanoicacid,2-methylpropylester
isobutylcaproate(combustibleliquid,n.o.s.)
2-Methyl-1-propyl caproate
ISOBUTYL HEXANOATE 95+% NATURAL
ISOBUTYL HEXANOATE 98+%
Isobutylhexanoat
ISOBUTYL CAPROATE, NATURAL
Caproic acid isobutyl
Caproic acid isobutyl ester
[EINECS(EC#)]

203-332-6
[Molecular Formula]

C10H20O2
[MDL Number]

MFCD00048870
[Molecular Weight]

172.26
[MOL File]

105-79-3.mol
Chemical PropertiesBack Directory
[Melting point ]

-64.3°C (estimate)
[Boiling point ]

348-350 °C (lit.)
[density ]

0.856 g/mL at 25 °C(lit.)
[FEMA ]

2202
[refractive index ]

n20/D 1.414(lit.)
[Fp ]

169 °F
[storage temp. ]

2-8°C
[form ]

clear liquid
[color ]

Colorless to Almost colorless
[Odor]

at 100.00 %. fruity pineapple green apple skin green apple sour tropical peach earthy
[Odor Type]

fruity
[JECFA Number]

166
[LogP]

3.71
[CAS DataBase Reference]

105-79-3(CAS DataBase Reference)
[NIST Chemistry Reference]

Hexanoic acid, 2-methylpropyl ester(105-79-3)
[EPA Substance Registry System]

105-79-3(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

36/37
[Safety Statements ]

26
[WGK Germany ]

2
[RTECS ]

MO8389000
[HS Code ]

29156000
Raw materials And Preparation ProductsBack Directory
[Raw materials]

2-Methyl-1-propanol-->Hexanoic acid
Hazard InformationBack Directory
[General Description]

A liquid. Flash point 198°F. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.
[Reactivity Profile]

ISOBUTYL CAPROATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
[Air & Water Reactions]

Insoluble in water.
[Health Hazard]

Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
[Description]

Isobutyl hexanoate has a fruity odor with a cocoa-like undertone. May be synthesized by direct esterifiication.
[Chemical Properties]

Apple, fruity odor with cocoa-like underto
[Occurrence]

Reported found in banana, grapes, apple, apricot, beer, rum, cognac, malt whiskey, cider, sherry, grape wines, passion fruit, apple brandy, plum wine, quince, sea buckthorn (Hippophae rhamnoides L.), spineless monkey orange and Chinese quince peel
[Definition]

ChEBI: A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.
[Preparation]

By direct esterification of heptanoic acid with isobutyl alcohol or by treating heptanoic acid and isobutyl alcohol in the presence of defatted Chelidonium majus seeds at 20°C for 3 days.
[Aroma threshold values]

Aroma characteristics at 2.0%: sweet, estry, fruity pineapple, green apple, peach and tropica
[Taste threshold values]

Taste characteristics at 10 ppm: fruity, sweet, pineapple, green, tropical and estry.
[Biochem/physiol Actions]

Taste at 10 ppm
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

Isobutyl caproate(105-79-3).msds
Spectrum DetailBack Directory
[Spectrum Detail]

Isobutyl hexanoate(105-79-3)MS
Isobutyl hexanoate(105-79-3)1HNMR
Isobutyl hexanoate(105-79-3)13CNMR
Isobutyl hexanoate(105-79-3)IR1
Isobutyl hexanoate(105-79-3)IR2
Isobutyl hexanoate(105-79-3)Raman
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

105-79-3(sigmaaldrich)
[TCI AMERICA]

Isobutyl Hexanoate,>98.0%(GC)(105-79-3)
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