Caprylic acid methyl ester

Caprylic acid methyl ester Basic information
Product Name:Caprylic acid methyl ester
Synonyms:Methyl n-Octanoate;Methyl n-Octanoate [Standard Material for GC];METHYL OCTANOATE FOR SYNTHESIS;METHYL OCTANOATE REFERENCE SUBSTANCE FOR;Methyl octanoate (C8:0);Methyl octanoate (C8:0) Solution;Methyl ester of octanoic acid;methylesteroctanoicacid
CAS:111-11-5
MF:C9H18O2
MW:158.24
EINECS:203-835-0
Product Categories:Fatty Acid Methyl Esters (GC Standard);Standard Materials for GC;Biochemicals and Reagents;Building Blocks;C8 to C9;Carbonyl Compounds;Chemical Synthesis;Esters;Fatty Acyls;Fatty Esters;Humulus lupulus (Hops);Lipids;Methyl Esters;Nutrition Research;Organic Building Blocks;Analytical Chemistry;Phytochemicals by Plant (Food/Spice/Herb);Zingiber officinale (Ginger);bc0001
Mol File:111-11-5.mol
Caprylic acid methyl ester Structure
Caprylic acid methyl ester Chemical Properties
Melting point -40°C
Boiling point 79 °C
density 0.878
vapor pressure 1.33 hPa (34.2 °C)
FEMA 2728 | METHYL OCTANOATE
refractive index n20/D 1.418
Fp 163 °F
storage temp. Store below +30°C.
solubility water: insoluble
form Liquid
color Clear colorless
Odorat 100.00 %. waxy green sweet orange aldehydic vegetable herbal
Odor Typewaxy
Water Solubility Insoluble in water.
JECFA Number173
BRN 1752270
LogP3.37
CAS DataBase Reference111-11-5(CAS DataBase Reference)
NIST Chemistry ReferenceOctanoic acid, methyl ester(111-11-5)
EPA Substance Registry SystemMethyl octanoate (111-11-5)
Safety Information
Hazard Codes Xi
Risk Statements 38
Safety Statements 24/25
WGK Germany 1
RTECS RH0778000
TSCA Yes
HS Code 29159080
Hazardous Substances Data111-11-5(Hazardous Substances Data)
ToxicityLD50 orally in Rabbit: > 2000 mg/kg
MSDS Information
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Caprylic acid methyl ester English
SigmaAldrich English
ACROS English
ALFA English
Caprylic acid methyl ester Usage And Synthesis
DescriptionMethyl octanoate has a powerful, winey, fruity, and orange-like odor with an oily, somewhat orange taste. Prepared from coconut fatty acids by alcoholysis in the presence of gaseous HCL.
DescriptionOctanoic acid methyl ester is a fatty acid methyl ester that has been found in biodiesels made from the transesterification of beef tallow, soybean oil, and babassu oil blends. It is an aromatic volatile compound in cantaloupe, galia, and honeydew melons.
Chemical Propertiesclear colorless liquid
Chemical PropertiesMethyl octanoate has a powerful, winy, fruity and orange-like odor and an oily, somewhat orange taste.
OccurrenceReported found in apples, apricot, orange juice, coconut, pineapple, pear, strawberry, citrus peel oils, grapes, papaya, blackberry, kohlrabi, peas, potato, tomato, clove bud, pepper, many cheeses, butter, hop oil, cognac, rum, cider, grape wines, black tea, durian (Durio zibethinus), olive, passion fruit, plum, plumcot, mushrooms, starfruit, fruit brandies, quince, soursop, wort, cherimoya, kiwifruit, mountain papaya, custard apple, nectarine, naranjilla, lamb’s lettuce, mussels, cape gooseberry, spineless monkey orange, pawpaw and rooibus tea (Aspalathus linearis)
UsesIntermediate for caprylic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, flavoring.
UsesMethyl octanoate-ethanol mixtures constitute the biodiesel-bioethanol surrogate fuel and kinetics of its oxidation has been studied experimentally in a jet-stirred reactor. Deoxygenation of methyl octanoate over alumina-supported Pt has been studied in both the vapor phase in a flow reactor and in the liquid phase in a semi-batch reactor. It is also used to make other chemicals.
UsesMethyl octanoate can be used as:
  • A reactant to prepare C7 and C8 hydrocarbons by catalytic decarboxylation/decarbonylation reactions in the presence of Pt/Al2O3 catalyst.
  • A component of biodiesel ?bioethanol surrogate fuel model to study its kinetics of oxidation.

DefinitionChEBI: A fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol.
PreparationFrom coconut fatty acids by alcoholysis in the presence of gaseous HCl
Aroma threshold valuesDetection: 200 to 870 ppb
Taste threshold valuesDetection: 200 to 870 ppb
Synthesis Reference(s)The Journal of Organic Chemistry, 50, p. 560, 1985 DOI: 10.1021/jo00205a004
Tetrahedron, 36, p. 1311, 1980 DOI: 10.1016/0040-4020(80)85042-3
Tetrahedron Letters, 25, p. 4417, 1984 DOI: 10.1016/S0040-4039(01)81454-4
General DescriptionA colorless liquid. Flash point 130°F. Insoluble in water and about the same density as water. Used to make other chemicals.
Air & Water ReactionsInsoluble in water.
Reactivity ProfileCaprylic acid methyl ester 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.
Health HazardInhalation 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.
Flammability and ExplosibilityNonflammable
Purification MethodsPass the ester through alumina and distil it before use. [Beilstein 2 IV 986.]
[(2R,3R,4R,5R)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-oxo lan-2-yl]methyl octanoate METHYL 2-BROMOOCTANOATE 7-CHLOROCARBONYL-HEPTANOIC ACID ETHYL ESTER AZELAIC ACID MONOMETHYL ESTER METHYL CAPRYLATE, (CAPRYLIC ACID METHYL ESTER; METHYL OCTANOATE),METHYL CAPRYLATE, (CAPRYLIC ACID METHYL ESTER; METHYL OCTANOATE) SEBACIC ACID MONOMETHYL ESTER 4-CARBETHOXY-2-ETHYL-3-METHYL-2-CYCLOHEXEN-1-ONE ETHYL CYCLOHEXYLACETATE ETHYL CYCLOHEXANEPROPIONATE METHYL O-METHYLPODOCARPATE RUBRATOXIN B Cholesteryl linoleate METHYL CAPRYLATE, (CAPRYLIC ACID METHYL ESTER; METHYL O Methyl 8-chloro-6-hydroxy ctanooate METHYL 3-HYDROXYOCTANOATE METHYL CYCLOHEXANEACETATE Cholesteryl pelargonate CHOLESTERYL STEARATE Methyl Caprylate Octanoic Acid Methyl Ester

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