| Identification | More | [Name]
Methyl hexanoate | [CAS]
106-70-7 | [Synonyms]
C6:0 METHYL ESTER
CAPROIC ACID METHYL ESTER
FEMA 2708
HEXANOIC ACID METHYL ESTER
METHYL AMYL ACETATE
METHYL CAPROATE
METHYL CAPRONATE
METHYL HEXANOATE
METHYL HEXOATE
METHYL N-CAPROATE
METHYL N-HEXANOATE
N-CAPROIC ACID METHYL ESTER
RARECHEM AL BF 0164
Methyl ester of hexanoic acid
Methyl hexylate
Methyl n-hexoate
methylhexylate
METHYL HEXANOATE 99+% NATURAL
METHYL CAPROATE, STANDARD FOR GC
METHYL HEXANOATE 99+% | [EINECS(EC#)]
203-425-1 | [Molecular Formula]
C7H14O2 | [MDL Number]
MFCD00009510 | [Molecular Weight]
130.18 | [MOL File]
106-70-7.mol |
| Chemical Properties | Back Directory | [Appearance]
colourless liquid | [Melting point ]
-71 °C (lit.) | [Boiling point ]
151 °C (lit.) | [density ]
0.885 g/mL at 25 °C(lit.)
| [vapor pressure ]
3.7 hPa (20 °C) | [FEMA ]
2708 | [refractive index ]
n20/D 1.405
| [Fp ]
113 °F
| [storage temp. ]
−20°C | [solubility ]
chloroform: soluble100mg/mL, clear | [form ]
Liquid | [color ]
Colorless | [Odor]
at 100.00 %. ethereal fruity pineapple apricot strawberry tropical fruit banana bacon | [Stability:]
Stable. Flammable. Incompatible with strong oxidizing agents, strong bases. | [biological source]
synthetic | [Odor Type]
fruity | [Water Solubility ]
1.325g/L(20 ºC) | [Thermal Conductivity]
0.138 W/(m·K) at 25 ℃ | [JECFA Number]
1871 | [BRN ]
1744683 | [Dielectric constant]
4.7000000000000002 | [Cosmetics Ingredients Functions]
PERFUMING
SKIN CONDITIONING
SKIN CONDITIONING - EMOLLIENT | [InChI]
1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 | [InChIKey]
NUKZAGXMHTUAFE-UHFFFAOYSA-N | [SMILES]
CCCCCC(=O)OC | [LogP]
2.34 | [Uses]
Intermediate for caproic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants,
plasticizers, flavoring. | [CAS DataBase Reference]
106-70-7(CAS DataBase Reference) | [NIST Chemistry Reference]
Hexanoic acid, methyl ester(106-70-7) | [EPA Substance Registry System]
106-70-7(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS02 | [Signal word ]
Warning | [Hazard statements ]
H226 | [Precautionary statements ]
P210 | [Risk Statements ]
R10:Flammable. | [Safety Statements ]
S43:In case of fire, use ... (indicate in the space the precise type of fire-fighting equipment. If water increases the risk add-Never use water) .
S16:Keep away from sources of ignition-No smoking . | [RIDADR ]
UN 3272 3/PG 3
| [WGK Germany ]
1
| [RTECS ]
MO8401400
| [TSCA ]
Yes | [HazardClass ]
3 | [PackingGroup ]
III | [HS Code ]
29159080 | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Flam. Liq. 3 | [Toxicity]
LD50 orally in Rabbit: > 5000 mg/kg |
| Hazard Information | Back Directory | [General Description]
Clear colorless liquid. | [Reactivity Profile]
METHYL CAPROATE(106-70-7) 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. This compound reacts with strong oxidizing agents and strong bases. | [Air & Water Reactions]
Insoluble in water. | [Fire Hazard]
This chemical is combustible. | [Description]
Methyl hexanoate is the methyl ester form of hexanoate with fruity type odor and flavor. It is formed by the esterification between methanol and hexanoate. It can be found in many sources such as wine grapes, melon, raspberry, blackberry, plum, quince, apple brandy, wines, Bourbon vanilla, coffee, black tea, potato, tomato, cheeses, rye bread, meats and other foodstuffs. Its major application is used as cosmetic, flavor and fragrance agents. | [Chemical Properties]
Methyl hexanoate is a colourless liquid with an ether-like odour reminiscent of pineapple. It is soluble in ethanol and diethyl ether, but insoluble in water. It occurs naturally in pineapples and other plants. | [Occurrence]
Reported found in pineapple, apple, apricot, orange juice, black currants, guava, grapes, melon, papaya, pineapple, raspberry, blackberry, strawberry, potato, tomato, pepper, rye bread, cheeses, butter, milk, beef mutton, hop oil, beer, grape
wine, cider, coffee, tea, honey, cloudberry, durian (Durio zibethinus), olive, passion fruit, plumcot, mushroom, starfruit, mango,
wood apple, licorice, soursop, cashew apple, wort, cherimoya, kiwifruit, babaco fruit (Carica pentagona Heilborn), Bourbon vanilla,
mountain papaya, oyster, custard apple, nectarine, naranjilla, lamb’s lettuce, loganberry, cape gooseberry, spineless monkey orange,
Chinese quince and pawpaw. | [Definition]
ChEBI: Methyl hexanoate is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a flavouring agent and a plant metabolite. It is a fatty acid methyl ester and a hexanoate ester. | [Preparation]
By reacting methyl alcohol with hexanoic acid at 130 to 140°C in the presence of concentrated H2SO4 and distilling the
ester from the reaction mixture | [Aroma threshold values]
Detection: 10 to 87 ppb | [Synthesis Reference(s)]
Tetrahedron, 35, p. 2169, 1979 DOI: 10.1016/0040-4020(79)87035-0
Tetrahedron Letters, 30, p. 2945, 1989 DOI: 10.1016/S0040-4039(00)99165-2 | [Flammability and Explosibility]
Flammable(100%) | [Synthesis]
Methyl caproate is synthesized by direct esterification of n-Caproic (n-Hexanoic) acid with Methanol, preferably under azeotropic conditions.
| [Purification Methods]
Pass it through alumina and distil it before use. [Beilstein 2 IV 921.] | [References]
[1] ARORA, D. K., HANSEN, A. P., & ARMAGOST, M. S. (1991). Sorption of Flavor Compounds by Low Density Polyethylene Film. Journal of Food Science, 56 5, 1421–1423. https://doi.org/10.1111/j.1365-2621.1991.tb04788.x
[2] Lechner, M. (2008). Refractive Indices of Pure Liquids and Binary Liquid Mixtures (Supplement to III/38). 0. https://doi.org/10.1007/978-3-540-75291-2
[3] Glaude, P. A., Herbinet, O., Bax, S., Biet, J., Warth, V., & Battin-Leclerc, F. (2010). Modeling of the oxidation of methyl esters—Validation for methyl hexanoate, methyl heptanoate, and methyl decanoate in a jet-stirred reactor. Combustion and Flame, 157 11, Pages 2035-2050. https://doi.org/10.1016/j.combustflame.2010.03.012 |
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