酢酸ヘキシル

Sweet-fruity, pearl-like odor

Sweet ester odor

0.876 (USCG, 1999) - Less dense than water; will float

0.8779 g/cu cm at 15 °C

0.868-0.872

Very soluble in alcohol and ether

In water, 511 mg/L at 25 °C

0.511 mg/mL at 25 °C

soluble in alcohol, ether; insoluble in water

1 ml in 1 ml 95% alcohol (in ethanol)

This chemical does not meet GHS hazard criteria for 0.4% (8 of 1939) of reports.

Warning

H226 (98%): 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 (click each P-code to see the statement)

Aggregated GHS information provided per 1939 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

Chemical: Acetic acid, hexyl ester

Regulation (EC) No 1831/2003 (amended)

Acetic acid, hexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, hexyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 31-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13766

Hexyl acetate: Does not have an individual approval but may be used under an appropriate group standard

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.

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 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.

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.

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

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

EC50; Species: Pimephales promelas (Fathead Minnow) age 30-31 days, length 19 mm, weight 0.094 g; Conditions: freshwater, flow through, 24.2 (22.5-25.2) °C, pH 7.7 (7.6-7.8), hardness 42.4 mg/L CaCO3, alkalinity 42.0 mg/L CaCO3, dissolved oxygen 84.4 (72.9-91.6) mg/L; Concentration: 5900 ug/L for 24 hr; Effect: behavior, decreased equilibrium

EC50; Species: Pimephales promelas (Fathead Minnow) age 30-31 days, length 19 mm, weight 0.094 g; Conditions: freshwater, flow through, 24.2 (22.5-25.2) °C, pH 7.7 (7.6-7.8), hardness 42.4 mg/L CaCO3, alkalinity 42.0 mg/L CaCO3, dissolved oxygen 84.4 (72.9-91.6) mg/L; Concentration: 4500 ug/L for 48 hr; Effect: behavior, decreased equilibrium

LC50; Species: Pimephales promelas (Fathead Minnow) age 30-31 days, length 19 mm, weight 0.094 g; Conditions: freshwater, flow through, 24.2 (22.5-25.2) °C, pH 7.7 (7.6-7.8), hardness 42.4 mg/L CaCO3, alkalinity 42.0 mg/L CaCO3, dissolved oxygen 84.4 (72.9-91.6) mg/L; Concentration: 6100 ug/L for 24 hr

LC50; Species: Pimephales promelas (Fathead Minnow) age 30-31 days, length 19 mm, weight 0.094 g; Conditions: freshwater, flow through, 24.2 (22.5-25.2) °C, pH 7.7 (7.6-7.8), hardness 42.4 mg/L CaCO3, alkalinity 42.0 mg/L CaCO3, dissolved oxygen 84.4 (72.9-91.6) mg/L; Concentration: 4800 ug/L for 48 hr

LC50; Species: Pimephales promelas (Fathead Minnow) age 30-31 days, length 19.3 mm, weight 0.094 g; Conditions: freshwater, flow through, 24.9 °C, pH 7.7, hardness 42.4 mg/L CaCO3, alkalinity 42.0 mg/L CaCO3, dissolved oxygen 7.0 mg/L; Concentration: 4000 ug/L for 96 hr (95% confidence interval: 3700-4400 ug/L) /99% purity/

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).

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).

n-Hexyl acetate was reported in the skin and pulp of Queen Anne's pocket melon (Cucumis melo L) at 183 and 175.9 ug/kg equivalent of 2-octanol, respectively(1). n-Hexyl acetate was identified, not quantified, in the head space of intact golden delicious apples(2).

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.

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).

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).

Used as a solvent for cellulose esters, cellulose, styrene, and phenolic resins; Also used as a spray base, flavoring agent, and fragrance for perfumes, soaps, detergents, and creams; [HSDB] Used as a propellant in aerosols; [CAMEO] Used as a leveling agent in paints; Occurs naturally in a number of fruits and alcoholic beverages; [CHEMINFO]

Painting (Pigments, Binders, and Biocides) [Category: Paint]

Solvent for cellulose esters and other resins; spray base.

It is present in a number of fruits and alcoholic beverages, and is used in fruit aroma compositions.

Leveling agent in paints

Reported uses (ppm):

2023: 10,000,000 - <25,000,000 lb

(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1982) PROBABLY GREATER THAN 2.27X10+6 GRAMS

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#5478]

Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: Acetic acid, hexyl ester. Aggregated National Production Volume: 1 to < 10 million pounds.

From n-hexyl alcohol and excess acetic anhydride at the boil or with an excess of acetic acid in the presence of concentrated sulfuric acid.

From primary and sec-hexyl alcohols

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Acetic acid, hexyl ester: ACTIVE