Hexyl acetate

144.21

144.21

1747138

205-572-7

7U7KU3MWT0

7323

1993

DTXSID6022006|DTXSID9029061

Colorless liquid

29153990

26.3

2.83

Clear colorless to pale yellow Liquid

0.8779 g/cm³ @ Temp: 15 °C

-80.9 °C

171.5 °C @ Press: 760 Torr

99 °F

n 20/D 1.409(lit.)

H2O: immiscible

2-8°C

5 hPa (20 °C)

Inhalation-Rat LC50: 32000 PPM/4 hours; Inhalation-Mouse LC50: 34 g/m3/4 hours

Inflammable in case of open flame, high temperature, oxidant; burning produces irritating smoke

Sweet-fruity, pearl-like odor

BITTERSWEET TASTE SUGGESTIVE OF PEAR

5.30e-04 atm-m3/mole|Henry's Law constant = 5.3X10-4 atm-cu m/mol at 25 °C

Highly flammable. Insoluble in water.

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

Highly Flammable

HEXYL ACETATE 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.

III

3

UN 3272 3/PG 3

1

10

16

AI0875000

Treasury is ventilated, low temperature and dry; stored separately from oxidant

Explosive when mixed with air

P273, P391, P501

H226

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal and plant life; and conformance with environmental and public health regulations.

Cometto-Muniz JE and WS Cain. Pharmacol Biochem Behav 39 (4): 983-990 (1991). Nasal pungency, odor, and eye irritation thresholds for homologous acetates.

Special Hazards of Combustion Products: Vapor may travel considerable distance to a source of ignition and flash back. Container explosion may occur under fire conditions. Forms explosive mixtures in air. (USCG, 1999)

|H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]|P273, P391, and P501|Warning|H226 (19.91%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, and P501|Aggregated GHS information provided by 221 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H226 (70.16%): Flammable liquid and vapor [Warning Flammable liquids]|Aggregated GHS information provided by 124 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H226 (95.46%): Flammable liquid and vapor [Warning Flammable liquids]|Aggregated GHS information provided by 1903 companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H226: Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501

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)|Personnel protection: ... Wear appropriate chemical protective gloves, boots, and goggles. Wear positive pressure self-contained breathing apparatus.

A flammable liquid.

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, dry chemical or carbon dioxide.

SRP: The scientific literature for the use of contact lenses by industrial workers is inconsistent. The benefits 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.|If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to knock-down vapors.|Personnel protection: Avoid breathing vapors. Keep upwind. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water.

A skin and eye irritant.

| 1 - Materials that, under emergency conditions, can cause significant irritation.| 2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.| 0 - Materials that in themselves are normally stable, even under fire conditions.

moderately toxic

LD50 Rabbit skin >5 g/kg|LD50 Rat oral 42 g/kg

REPORTED FOUND IN FRUITAL AROMAS (EG FRAGARIA VESCA) & ESSENTIAL OILS.|n-Hexyl acetate occurs in many fruits(1-2) and may be released into the environment as a plant volatile(SRC).

n-Hexyl acetate's production and use as a solvent(1), flavor ingredient(2-3) and fragrance ingredient(3) may lead to its release to the environment through various waste streams(SRC).

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 62(SRC), determined from a structure estimation method(2), indicates that n-hexyl acetate is expected to have high mobility in soil(SRC). Volatilization of n-hexyl acetate from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 5.3X10-4 atm-cu m/mole(3). n-Hexyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.32 mm Hg at 25 °C(4). Although biodegradation data were not available for n-hexyl acetate(SRC, 2011), studies on structurally similar compounds(5-7) have shown that, in general, alkyl acetates are biodegradable(SRC).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 62(SRC), determined from a structure estimation method(2), indicates that n-hexyl acetate is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 5.3X10-4 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 5.5 hours and 5.4 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 34(SRC), from an estimated log Kow of 2.83(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Hydrolysis is expected to occur slowly based upon estimated hydrolysis half-lives of 2 years and 78 days at pH 7 and 8, respectively(8). Although biodegradation data were not available for n-hexyl acetate(SRC, 2011), studies on structurally similar compounds(9-11) have shown that, in general, alkyl acetates are biodegradable(SRC).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-hexyl acetate, which has a vapor pressure of 1.32 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-hexyl acetate 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 2.2 days(SRC), calculated from its rate constant of 7.4X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). n-Hexyl acetate does not contain chromophores that absorb at wavelengths >290 nm(4) and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

The rate constant for the vapor-phase reaction of n-hexyl acetate with photochemically-produced hydroxyl radicals has been estimated as 7.4X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 2.2 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). A base-catalyzed second-order hydrolysis rate constant of 0.10 L/mole-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 2.1 years and 78 days at pH values of 7 and 8, respectively(2). n-Hexyl acetate does not contain chromophores that absorb at wavelengths >290 nm(3) and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

An estimated BCF of 34 was calculated in fish for n-hexyl acetate(SRC), using an estimated log Kow of 2.83(1) 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).

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-hexyl acetate can be estimated to be 62(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-hexyl acetate is expected to have high mobility in soil.

The Henry's Law constant for n-hexyl acetate reported as 5.3X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-hexyl acetate 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 5.5 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 5.4 days(SRC). n-Hexyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Hexyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.32 mm Hg(3).

SURFACE WATER: n-Hexyl acetate was detected in the Lee River in England at concentrations of <1 ug/L(1).

n-Hexyl acetate was detected in apricots (4 ug/kg)(1), plums (2 ug/kg and 43 ug/kg)(1) and nectarines (10 ug/kg and 20 ug/kg)(2). n-Hexyl acetate was identified, not quantified, in apples(3,4), kiwi fruit(5) and beef volatiles(6). n-Hexyl acetate was detected in the head space samples of golden delicious apples after 24 hours incubation with pentanoic acid vapors and also in the essential oils(7).

According to the 2006 TSCA Inventory Update Report, the number of workers reasonably likely to be exposed in the industrial manufacturing, processing, and use for n-hexyl acetate is 1000 or greater persons; the data may be greatly underestimated(1).|NIOSH (NOES Survey 1981-1983) has statistically estimated that 4038 workers (1755 of these were female) were potentially exposed to n-hexyl acetate in the US(1). Occupational exposure to n-hexyl acetate may occur through inhalation and dermal contact with this compound at workplaces where n-hexyl acetate is produced or used. Monitoring data indicate that the general population may be exposed to n-hexyl acetate via ingestion of food sources that contain this compound(SRC).

n-Hexyl acetate was identified, not quantified, in human adipose tissue(1).

May be harmful by inhalation, ingestion, or skin absorption. May cause irritation. (USCG, 1999)

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)

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Irritating materials/|/SRP:/ Basic Treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Encourage patient to take deep breaths. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . /Irritating materials/|/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Early intubation at the first sign of upper airway obstruction may be necessary. Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Monitor cardiac rhythm and treat arrhythmias if necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... .Treat seizures with diazepam or lorazepam ... Use proparacaine hydrochloride to assist eye irrigation ... . /Irritating materials/

/SIGNS AND SYMPTOMS/ HEADACHE, DIZZINESS, NAUSEA, IRRITATION TO RESPIRATORY PASSAGES. IRRITATES EYES.

All other basic organic chemical manufacturing|Acetic acid, hexyl ester: ACTIVE|Hexanol, acetate, branched and linear: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

EPA Safer Chemical Functional Use Classes -> Fragrances|Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern|Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

Flavoring Agents