基本情報
- 標準SMILES
CCCOC(C)=O- InChIKey
YKYONYBAUNKHLG-UHFFFAOYSA-N- 分子式
- C5H10O2
- 平均分子量
- 102.13 g/mol
- 単同位体質量
- 102.06807956
概要
N-propyl acetate appears as a clear colorless liquid with a pleasant odor. Flash point 58 °F. Less dense than water, Vapors are heavier than air.
名称と識別子
- 優先名称
- Propyl Acetate
- IUPAC
- propyl acetate
- 英語名
- Propyl acetate
- 分子式
- C5H10O2
- 分子量
- 102.1317
名称と別名
名称をさらに表示
データベース識別子
- CAS
109-60-4- PubChem CID
- 7997
- DTXSID
DTXSID6021901- ChEMBL
CHEMBL44857- ChEBI
CHEBI:40116- UNII
- 4AWM8C91G6
- EC Number
- 203-686-1
- Nikkaji
- J2.877K
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 59.1
実験および物理化学的性質
Chemical Classes
Flammable agents - 3rd degree
Volatile Organic Compound (VOC)
Cosmetics
Cosmetic ingredients (Propyl Acetate) -> CIR (Cosmetic Ingredient Review)
Solvent
LogP
log Kow = 1.24
1.24
1.24
1.11
Odor
Pleasant odor
Odor of pears
Mild, fruity odor
Density
0.886 at 68 °F (USCG, 1999) - Less dense than water; will float
0.8820 g/cu cm at 25 °C
Bulk density: 7.36 lb/gal
Relative density (water = 1): 0.9
0.880-0.886
0.84
物理化学的性質
- 融点
- -93 °C · -93 °C
- 沸点
- 101.5 °C · 101.5 °C
- 比重(密度)
- 0.836 g/cm3 · 0.836 g/cm3
安全と法規制
GHS分類
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.4% (11 of 3068) of reports.
Danger
H225 (99.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: Acetic acid, propyl ester
Regulation (EC) No 1831/2003 (amended)
Acetic acid, propyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, propyl 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: 17-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14329
Acetic acid, propyl ester: HSNO Approval: HSR001217 Approved with controls
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Highly flammable. Vapour/air mixtures are explosive.
Health Hazards
Contact with skin and eyes causes no serious injury. High vapor concentrations will be irritating and will cause nausea, vomiting, and dizziness, with final loss of consciousness. (USCG, 1999)
· May cause toxic effects if inhaled or absorbed through skin.
Hazards Summary
Esters may induce narcosis in animals, but workers' exposures are limited by irritating effects. See appendix in: [Dick RB, et al. Chemicals in the workplace: incorporating human neurobehavioral testing into the regulatory process. Am J Ind Med. 1998 May;33(5):439-53.] A skin, eye, and respiratory tract irritant; Inhalation of high concentrations can cause CNS depression; [ICSC]
DOT ID and Guide
1276 129
1276 129
FDA Requirements
Propyl acetate 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.
安全と保護具
Fire Fighting
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Use alcohol-resistant foam, foam, powder, carbon dioxide, fine water spray. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Refer for medical attention.
Rinse contaminated clothes (fire hazard) with plenty of water. Remove contaminated clothes. Rinse skin with plenty of water or shower.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Refer for medical attention .
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from NIOSH Pocket Guide for n-Propyl acetate:
General First Aid:
(General first aid procedures)
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
100.0 [ppm]
Fire Fighting Procedures
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities of 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.
Cleanup Methods
1. REMOVE ALL IGNITION SOURCES. 2. VENTILATE AREA OF SPILL OR LEAK. 3. FOR SMALL QUANTITIES, ABSORB ON PAPER TOWELS. EVAPORATE IN SAFE PLACE (SUCH AS FUME HOOD). ALLOW SUFFICIENT TIME FOR EVAPORATING VAPORS TO COMPLETELY CLEAR THE HOOD DUCTWORK. BURN PAPER IN SUITABLE LOCATION...
3. LARGE QUANTITES CAN BE COLLECTED & ATOMIZED IN SUITABLE COMBUSTION CHAMBER. N-PROPYL ACETATE SHOULD NOT BE ALLOWED TO ENTER A CONFINED SPACE, SUCH AS SEWER, BECAUSE OF POSSIBILITY OF AN EXPLOSION.
Disposal Methods
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.
1. BY ABSORBING IT IN VERMICULITE, DRY SAND, EARTH OR A SIMILAR MATERIAL & DISPOSING IN SECURED SANITARY LANDFILL. 2. BY ATOMIZING IN SUITABLE COMBUSTION CHAMBER.
Propyl acetate is a waste chemical stream constituent which may be subjected to ultimate disposal by controlled incineration.
SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a permitted wastewater treatment facility is acceptable only after review by the governing authority and assurance that "pass through" violations will not occur. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must be evaluated in accordance with EPA 40 CFR Part 261, specifically Subpart B, in order to determine the appropriate local, state and federal requirements for disposal.
The following wastewater treatment technologies have been investigated for propyl acetate: Concentration process: Activated carbon.
毒性情報
Body Burden
n-Propyl acetate was detected in 49.4% of 387 expired air samples obtained from 54 non-smoking volunteers from Chicago, IL, at a mean concentration of 2.4 ng/L(1). n-Propyl acetate was described as a normal component of expired air(2). n-Propyl acetate was detected in 4 out of 10 expired air samples taken from 8 smoking and non-smoking male volunteers from TX, at concentrations ranging from trace to 2.0 ug/hr, averaging 1.39 ug/hr for the positive samples(3).
Ecotoxicity Values
LC50; Species: Chlorococcales (Green Algae Order); Conditions: freshwater, static; Concentration: 1000000 ug/L for 24 hr /formulation/
LC50; Species: Daphnia magna (Water Flea) age < or =24 hr; Conditions: freshwater, static, 20-22 °C; Concentration: 511000 ug/L for 24 hr /formulation/
LC50; Species: Pimephales promelas (fathead minnow); Concentration: 60 mg/L for 96 hr (confidence limit 56-64 mg/L) /Conditions of bioassay not specified/
EC50; Species: Pimephales promelas (fathead minnow); Concentration: 60 mg/L for 96 hr (Confidence limit 56-64 mg/L); Effect: Affected fish lost equilibrium prior to death /Conditions of bioassay not specified/
For more Ecotoxicity Values (Complete) data for N-PROPYL ACETATE (6 total), please visit the HSDB record page.
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that n-propyl acetate is expected to have very high mobility in soil(SRC). Volatilization of n-propyl acetate from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 2.18X10-4 atm-cu m/mole(3). n-Propyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.9 mm Hg at 25 °C(4). A 81.0% of theoretical BOD using activated sludge in the Japanese MITI test(5) suggests that biodegradation is an important environmental fate process in soil(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that n-propyl acetate is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 2.18X10-4(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 7 hours and 5.2 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow of 1.24(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). n-Propyl acetate gave a 5- and 10-day theoretical BOD of 62% and 80%, respectively, using a settled domestic wastewater seed(8). When the same inoculum was added to sea water, n-propyl acetate 5- and 10-day theoretical BOD was 50% and 70%(8), indicating biodegradation in water is important(SRC). Hydrolysis is expected to occur slowly based on hydrolysis half-lives of about 3 years, 119 days and 12 days at pH 7, 8 and 9, respectively(9).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-propyl acetate, which has a vapor pressure of 35.9 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-propyl 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 4.7 days(SRC), calculated from its rate constant of 3.4X10-12 cu cm/molecule-sec at 25 °C(3). n-Propyl 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).
Food Survey Values
n-Propyl acetate was identified, not quantified as a component of concord grape juice essence(1), as a volatile flavor component of Beaufort cheese(2), ripening bananas(3), Kogyoke apples(4) and pork(5). n-Propyl acetate was identified as a volatile component of the blended fruit of nectarines, and also in a head-space analysis of the intact fruit(6). n-Propyl acetate was detected at a concentration of 6.5 ppb in fresh grapefruit juice(7).
Exposure Routes
The substance can be absorbed into the body by inhalation of its vapour.
inhalation, ingestion, skin and/or eye contact
Signs and Symptoms
Cough. Sore throat. Headache. Drowsiness.
Redness. Dry skin.
Redness.
In Animals: irritation eyes, nose, throat; narcosis; dermatitis
Effluent Concentrations
n-Propyl acetate was detected as gaseous emission from the production of RDX at the Holston Army Ammunition Plant, TN, (date not provided) at an emission rate of 1,134 lbs/day(1). n-Propyl acetate was detected in the effluent of a printing plant located in the US at a concentration of 226 pounds during a 1 month operating period(2). n-Propyl acetate was identified, not quantified, in the volatile emissions of thinning solvents(3), common garden and household waste(4-5) and a liquid wax(6). UK emissions of n-propyl acetate were reported as 0.0013% by mass distribution in 1990(7).
Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-propyl acetate can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-propyl acetate is expected to have very high mobility in soil.
法規制情報
FDA Requirements
Propyl acetate 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.
安全データ
- 注意喚起語
- 危険
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H225
化学と産業
薬理情報
用途と製造
Uses
CIR ingredient: Propyl Acetate
Used as a solvent, flavoring agent, and chemical intermediate; [ACGIH]
Painting (Solvents) [Category: Paint]
Flavoring agents, perfumery, solvent for nitrocellulose and other cellulose derivatives, natural and synthetic resins, lacquers, plastics, organic synthesis, lab reagent
n-Propy acetate ... is a powerful solvent and is used in waxes, and insecticide formulations.
Used in alcohol-dilutable inks containing nitrocellulose as a main constituent, polyamide inks, acrylic inks.
U.S. Exports
(1972) NEGLIGIBLE
(1984) 3.74X10+9 g
U.S. Production
2023: 100,000,000 - <250,000,000 lb
(1972) 1.47X10+10 GRAMS
(1975) 1.6X10+10 GRAMS
(1984) 2.84X10+10 g
Acetic acid, propyl ester is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
For more U.S. Production (Complete) data for N-PROPYL ACETATE (6 total), please visit the HSDB record page.
Methods of Manufacturing
n-Propyl acetate ... /is/ produced by direct esterification of the corresponding alcohol with acetic acid in the presence of sulfuric acid, ptoluenesulfonic acid, methanesulfonic acid, or a strong cationic resin as catalyst. ... 1-Propanol can also undergo ester interchange with methyl or ethyl acetate in the presence of a strong cationic exchange resin to give n-propyl acetate.
Manufacture from acetic acid and mixture of propene and propane in the presence of zinc chloride catalyst.
Interaction of acetic acid and n-propyl alcohol in the presence of sulfuric acid.
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Solvent
General Manufacturing Information
Pharmaceutical and Medicine Manufacturing
Acetic acid, propyl ester: ACTIVE
サプライヤー50 社
関連反応
関連ノート
読み込み中…