Methyl octanoate

158.24

158.24

1752270

203-835-0

7MO740X6QL

3710

1993

DTXSID2026864

COLORLESS, OILY LIQUID

29159080

26.30000

3.37

Clear colorless Liquid

0.8775 g/cm³ @ Temp: 20 °C

-40 °C

192.9 °C @ Press: 760 Torr

163 °F

1.418

Insoluble in water.

−20°C

0.54 mmHg

POWERFUL, WINEY, FRUITY, AND ORANGE-LIKE ODOR

OILY, SOMEWHAT ORANGE TASTE

7.83e-04 atm-m3/mole|Henry's Law constant= 7.83X10-4 atm-cu m/mol @ 25 °C

Insoluble in water.

Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

METHYL OCTANOATE 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.

1993

1

38

24/25

RH0778000

Xi

Stable under normal temperatures and pressures.

P210, P280, P370+P378, P403+P235, P501

H227

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Methyl octanoate is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

A REVIEW OF DATA COVERING THE SPECIFIC GROUP OF STRUCTURALLY RELATED COMPD DESIGNATED IN TITLE. ALSO DATA ON TOXICITY, AND METABOLISM, USAGE AND NATURAL OCCURRENCE IN FOODS, AND COMPOSITIONAL SPECIFICATIONS.[ANON; SCIENTIFIC LITERATURE REVIEW OF ALIPHATIC PRIMARY ALCOHOLS, ALDEHYDES, ESTERS AND ACIDS IN FLAVOR USAGE. FIFTH SUPPLEMENT; GOVT REPORTS ANNOUNCEMENTS & INDEX (GRA&I), (23) (1979)]

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. Substance may be transported hot. For hybrid vehicles, ERG Guide 147 (lithium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. If molten aluminum is involved, refer to ERG Guide 169. (ERG, 2016)

|Warning|H317 (99.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501|Aggregated GHS information provided by 1810 companies from 6 notifications to the ECHA C&L Inventory.|H227: Combustible liquid [Warning Flammable liquids]|P210, P280, P370+P378, P403+P235, and P501

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. CAUTION: For mixtures containing alcohol or polar solvent, alcohol-resistant foam may be more effective. SMALL FIRE: Dry chemical, CO2, water spray or regular foam. LARGE FIRE: Water spray, fog or regular foam. Do not use straight streams. Move containers from fire area if you can do it without risk. FIRE INVOLVING TANKS OR CAR/TRAILER LOADS: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2016)

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet). FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2016)

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material. LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2016)

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. (ERG, 2016)

SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

A skin irritant.

LD50 Rat oral 10,080 mg/kg|LD50 RAT ORAL 20.5 G/KG

Methyl n-octanoate's production and use as an intermediate for caprylic acid detergents, plasticizer and flavoring agent(1) may result in its release to the environment through various waste streams(SRC).

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,500(SRC), determined from an estimated log Kow of 3.32(2,SRC) and a regression-derived equation(3), indicates that methyl n-octanoate is expected to have low mobility in soil(SRC). Volatilization of methyl n-octanoate from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 7.83X10-4 atm-cu m/mole(4). Volatilization from dry soil surfaces is not expected to be an important fate process(SRC) based upon a vapor pressure of 0.54 mm Hg(5). Methyl n-octanoate was rapidly oxidized with an activated sludge inoculum(6), suggesting this compound will biodegrade in soil surfaces(SRC).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,500(SRC), determined from an estimated log Kow of 3.32(2,SRC) and a regression-derived equation(3), indicates that methyl n-octanoate is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 7.83X10-4 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2 hours and 5 days, respectively(SRC). A base-catalyzed second-order hydrolysis rate constant of 0.063 L/mole-sec(SRC) was estimated using a structure estimation method(5); this corresponds to half-lives of 3.3 years and 121 days at pH values of 7 and 8, respectively(5). Methyl n-octanoate was rapidly oxidized with an activated sludge inoculum(6), suggesting this compound will biodegrade in water surfaces(SRC). According to a classification scheme(7), an estimated BCF of 72(SRC), from its log Kow(2) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), methyl n-octanoate, which has a vapor pressure of 0.54 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase methyl n-octanoate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 2 days(SRC), calculated from its estimated rate constant of 7.1X10-12 cu cm/molecule-sec at 25 °C(3). Methyl n-octanoate may also undergo direct photolysis in the environment since this compound contains a functional group that can absorb UV light greater than 290 nm(4).

The rate constant for the vapor-phase reaction of methyl n-octanoate with photochemically-produced hydroxyl radicals has been estimated as 7.1X10-12 cu cm/molecule-sec at 25 °C(1). This corresponds to an atmospheric half-life of about 2 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). A base-catalyzed second-order hydrolysis rate constant of 0.063 L/mole-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 3.3 years and 121 days at pH values of 7 and 8, respectively(2). Methyl n-octanoate may also undergo direct photolysis in the environment since this compound contains a functional group that can absorb UV light greater than 290 nm(3).

An estimated BCF of 72 was calculated for methyl n-octanoate(SRC), using an estimated log Kow of 3.32(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).

The Koc of methyl n-octanoate is estimated as 1,500(SRC), using an estimated log Kow of 3.32(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl n-octanoate is expected to have low mobility in soil(SRC).

The Henry's Law constant for methyl n-octanoate is 7.83X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that methyl n-octanoate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Methyl n-octanoate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Volatilization from dry soil surfaces is not expected to be an important fate process(SRC) based upon a vapor pressure of 0.54 mm Hg(3).

Methyl n-octanoate was identified, not quantified, in drinking water from the US(1).

Methyl n-octanoate was identified, not quantified, in the volatile emissions of blue cheese(1), cassava(2), nectarines(3) and grape juice(4).

Methyl n-octanoate was identified, not quantified, in human milk samples from the US(1).

NIOSH (NOES Survey 1981-1983) has statistically estimated that 381 workers are potentially exposed to methyl n-octanoate in the US(1). Occupational exposure to methyl n-octanoate may occur through inhalation and dermal contact with this compound at workplaces where methyl n-octanoate is produced or used(SRC). The general population may be exposed to methyl n-octanoate via ingestion of food products containing methyl n-octanoate(SRC).

Methyl n-octanoate was identified, not quantified, in human adipose tissue(1) and in human milk samples from the US(2).

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: 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. (ERG, 2016)

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Keep victim calm and warm. (ERG, 2016)

methyl octanoate

Grades: technical; 99.8%

All other basic organic chemical manufacturing|Octanoic acid, methyl ester: ACTIVE|TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.|Methyl caprylate...has antibacterial, antilarval, and miticidal properties. ... methyl octanoate occasionally occurs mixed with methyl decanoate.|METHYL ESTER OF CAPRYLATE WAS ALSO STUDIED AND FOUND TO BE A GROWTH INHIBITOR AND WAS EFFECTIVE @ 1%.|NON-ALCOHOLIC BEVERAGES 0.02-1.0 PPM; ICE CREAM, ICES ETC 1.0-10 PPM; CANDY 13 PPM; BAKED GOODS 1.0-40 PPM.|FEMA NUMBER 2728|For more General Manufacturing Information (Complete) data for OCTANOIC ACID, METHYL ESTER (6 total), please visit the HSDB record page.

METHYL CAPRYLATE HAS BEEN IDENTIFIED AS A VOLATILE COMPONENT OF FERMENTED EGG PRODUCT. THE QUANTITY OF VOLATILE FATTY ACIDS OF FERMENTED EGG PRODUCT WAS MEASURED BY GAS-LIQUID CHROMATOGRAPHY.

Food additives -> Flavoring Agents|Agrochemicals -> Acaricides, Herbicides, Insecticides, Plant Growth Regulators|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]|Cosmetics -> Emollient; Skin conditioning

Flavoring Agents