Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
삼차부틸 아세트산
3차-뷰틸아세테이트 · 삼차부틸아세트산 · 초산삼차-부틸 · 3차-뷰틸 아세테이트 · tert-부틸아세테이트 · T-BUTYL ACETATE · TLA · Tert-buty acetate
식별자 및 물리적 특성
| CAS No. | 540-88-5 |
|---|---|
| 분자식 | C6H12O2 |
| 평균 분자량 | 116.16 g/mol |
| 단동위원소 질량 | 116.08372962 g/mol |
| SMILES | CC(=O)OC(C)(C)C |
| InChIKey | WMOVHXAZOJBABW-UHFFFAOYSA-N |
| PubChem CID | 10908 |
| ChEMBL | CHEMBL3186747 |
| EC No. | 208-760-7 |
| DTXSID | DTXSID1022055 |
| 현지명 | 삼차부틸 아세트산 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 89.2 |
| 물질 분류 | Flammable agents - 3rd degree |
| Solvents | Solvents -> Esters (<C12) |
| 화장품 | Cosmetic ingredients (t-Butyl Acetate) -> CIR (Cosmetic Ingredient Review) |
| SpringerMaterials Properties | Schoenflies notation |
| LogP(분배 계수) | log Kow = 1.76 |
| 냄새 | Fruity odor과일 같은 |
| 밀도 | 0.8665 at 68 °F 0.8593 at 25 °C (USCG, 1999) - Less dense than waterwill float0.8665 g/cu cm at 20 °CRelative density (water = 1): 0.860.870.8593 @25 °C0.866 g/mL at 20 °C(lit.) |
| Color/Form | LiquidColorless liquid |
| 용해도 | Insoluble (NIOSH, 2024)Soluble in ethanol, ethyl ether, chloroform, acetic acidMiscible with common industrial organic solventsPractically insoluble in waterSolubility in water: poor알코올 및 에테르와 혼합 가능합니다(Windholz et al., 1983). |
| 인화점 | 72 °F (NIOSH, 2024)72 °F (closed cup)16.6 - 22.2 °C (CLOSED CUP)15.5 °C c.c.60 °F |
| 끓는 점 | 208 °F at 760 mmHg (USCG, 1999)95.1 °C97.8 °C97.8 °C @760 [mm Hg]98 °C |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| 녹는점 | -62°C |
| 증기 밀도 | 4.01 (vs air) |
| 증기압 | 41 hPa (20 °C) |
| 굴절률 | n20/D 1.386(lit.) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색의 |
| 후각 역치 | 0.071ppm |
| 폭발한계 | 1.5%(V) |
| 용해도 | 불용성 |
| 비열 | Cp(liquid): 1.99 J/(g·K), at 25℃ |
| Merck | 14,1537 |
| BRN | 1699506 |
| 헨리 상수 | 1.2×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 화장품 원료 기능 | 용제 |
| InChI | 1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3 |
| InChIKey | WMOVHXAZOJBABW-UHFFFAOYSA-N |
| SMILES | CC(=O)OC(C)(C)C |
| LogP(분배 계수) | 1.64 at 21.7℃ |
| NIST | Acetic acid, 1,1-dimethylethyl ester(540-88-5) |
| EPA | tert-Butyl acetate (540-88-5) |
화학적 성질
tert-Butyl acetate or t-butyl acetate is a colorless flammable liquid with a camphoror blueberry-like smell. It is used as a solvent in the production of lacquers, enamels, inks, adhesives, thinners, and industrial cleaners. It is also used as an additive to improve the antiknock properties of motor fuels. tert-Butyl acetate has three isomers: n-butyl acetate, isobutyl acetate, and sec-butyl acetate.
안전 및 규제
| GHS 분류 | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1382) of reports.H225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: Acetic acid, 1,1-dimethylethyl esterRegulation (EC) No 178/2002 (amended)Acetic acid, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 1,1-dimethylethyl 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: 05-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10192Acetic acid, 1,1-dimethylethyl ester: HSNO Approval: HSR001094 Approved with controlsThe 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.) |
| 기타 안전 정보 | IMAP assessments - Acetate esters (C2-C4): Human health tier II assessment |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Highly flammable. Above 15.5 °C explosive vapour/air mixtures may be formed. |
| 화재 가능성 | Flammable. |
| 건강 유해성 | INHALATION: Irritation of throat. EYES: Irritation. (USCG, 1999) |
| 유해성 요약 | Liver changes were seen in animals exposed to 7900 mg/m3. [ACGIH] A throat and eye irritant[CAMEO] Inhalation of high concentrations can cause CNS depression[CHEMINFO] |
| 운송 번호 및 가이드(DOT) | 1123 129 |
| 반응성 그룹 | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| EC 분류 | Symbol: FR: 11-66S: (2)-16-23-25-29-33Note: C |
| UN 분류 | UN Hazard Class: 3UN Pack Group: II |
| Special Reports | Eighty organic cmpd, incl tert-butyl acetate, are discussed from the points of view of biological effects, toxicity (acute and subacute), genetic and carcinogenic effects. Each chapter is followed by a table summarizing toxicological data.[Damgard Nielsen G et alArbejdstilsynet, Arbejdsmiljoinstituttet, Rosenvaengets All'e 16-18, 2100 Kobenhavn N, Denmark, Aug 1982. 102 pages.] |
| 소화 | Fire Extinguishing Agents Not to Be Used: Water may be ineffective.Use carbon dioxide, dry powder, foam. In case of fire: keep drums, etc., cool by spraying with water. |
| 응급 조치 | Fresh air, rest.Remove contaminated clothes. Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. |
| 응급 처치 | Excerpt from NIOSH Pocket Guide for tert-Butyl acetate:(General first aid procedures) |
| 안전 보관 | Fireproof. Separated from strong oxidants, strong bases and strong acids. |
| 노출 관리 및 개인 보호 | 20.0 [ppm] |
| 소화 절차 | To fight fire, use alcohol foam, CO2, dry chemical. |
| 정리 방법 | 1. Remove all ignition sources. 2. Ventilate area of spill or leak. 3. For small quantities, absorb on paper towels. Evaporate in a safe place (such as a fume hood). Allow sufficient time for evaporating vapors to completely clear the hood ductwork. Burn the paper in a suitable location away from combustible materials. Large quantities can be collected and atomized in a suitable combustion chamber./Absorbtion/ in vermiculite, dry sand, earth, or a similar material. |
| 비화재 누출 대응 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| 처리 방법 | 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 qualitypotential migration in soil or watereffects on animal and plant lifeand conformance with environmental and public health regulations.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./Proposed methods of disposal should be used on statutory requirements of the state where disposal is to occur. The usual methods would be expected to include:/ 1) Absorbing in vermiculite, dry sand, earth, or a similar material and disposing in a secured sanitary landfill. 2) Atomizing in a suitable combustion chamber. |
| 누출 처리 | Do NOT wash away into sewer. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. |
| Preventive Measures | 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.Employees should wash promptly when skin is wet or contaminated. Remove clothing immediately if wet or contaminated to avoid flammability hazard.... A complete respiratory protection program should be instituted which includes regular training, maintenance, inspection, cleaning, and evaluation. ... Clothing wet with liquid tert-butyl acetate should be placed in closed containers for storage until it can be discarded or until provision is made for the removal of tert-butyl acetate from the clothing. If the clothing is to be laundered or otherwise cleaned to remove the tert-butyl acetate, the person performing the operation should be informed of tert-butyl acetate's hazardous properties.The worker should immediately wash the skin when it becomes contaminated.For more Preventive Measures (Complete) data for TERT-BUTYL ACETATE (6 total), please visit the HSDB record page. |
| Isolation and Evacuation | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| 표적 장기 | respiratory system, eyes, skin, central nervous system |
| 생태독성 수치 | EC50Species: Chlorococcales (Green Algae Order)Conditions: freshwater, staticConcentration: 1300000 ug/L for 24 hrEffect: physiology, assimilation efficiency /formulation/LC50Species: Daphnia magna (Water Flea) age < or =24 hrConditions: freshwater, static, 20-22 °CConcentration: 4730000 ug/L for 24 hr /formulation/Species: Pimephales promelas (Fathead minnow) age 30 days, length 20.8 mm, weight 0.136 gConditions: freshwater, flow through, 25 °C, pH 7.5, hardness 44.8 mg/L CaCO3, alkalinity 43.3 mg/L CaCO3, dissolved oxygen 6.7 mg/LConcentration: 327000 ug/L for 96 hr (95% confidence interval: 296000-362000 ug/L) /99+% purity/ |
| 환경 거동 | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 12(SRC), determined from a structure estimation method(2), indicates that tert-butyl acetate is expected to have very high mobility in soil(SRC). Volatilization of tert-butyl acetate from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 4.1X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(3). tert-Butyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 47 mm Hg at 25 °C(4). No biodegradation studies have been located for tert-butyl acetate, however, studies on structurally similar compounds(5-7) have shown that, in general, the ester functional group of alkyl acetates are biodegradable(SRC).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 12(SRC), determined from a structure estimation method(2), indicates that tert-butyl acetate is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 4.1X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(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 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 7(SRC), from its log Kow of 1.76(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). No biodegradation studies have been located for tert-butyl acetate, however, studies on structurally similar compounds(8-10) have shown that, in general, the ester functional group of alkyl acetates are biodegradable(SRC). Hydrolysis is expected to occur slowly based upon experimentally determined hydrolysis half-lives of 135, 14.6 and 1.5 years at pH 7, 8 and 9, respectively(11).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), tert-butyl acetate, which has a vapor pressure of 47 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase tert-butyl 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 36 days(SRC), calculated from its rate constant of 4.5X10-13 cu cm/molecule-sec at 25 °C(3). tert-Butyl 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). |
| 식품 조사 수치 | tert-Butyl acetate occurs naturally in bananas and other related fruits(1). |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 노출 경로 | The substance can be absorbed into the body by inhalation of its vapour.inhalation, ingestion, skin and/or eye contact |
| 독성 요약 | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| Signs and Symptoms | Cough. Sore throat.Dry skin.Redness. Pain.Itch, inflammation eyesirritation upper resp tractheadachenarcosisdermatitis |
| Medical Surveillance | Consider initial effects on skin and resp tract in any preplacement or periodical exam, as well as liver, and kidney function. |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indices(1), the Koc of tert-butyl acetate can be estimated to be 12(SRC). According to a classification scheme(2), this estimated Koc value suggests that tert-butyl acetate is expected to have very high mobility in soil. |
| Natural Pollution Sources | tert-Butyl acetate occurs in bananas and related fruits(1) and may be released into the environment as a plant volatile(SRC). |
| Atmospheric Concentrations | INDOOR: Air samples were collected in 336 different industrial plants in Northern Belgium(1-2)262 facilities contained one or more glycol estersof these 262 facilities iso- or tert-butyl acetate was identified in 5% of operations using printing pastes and inks, 17% of those using paints and varnishes, 45% of car repair shops, and 30% of other industries(1,2). |
| TSCA 요건 | Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date 1/26/94Reporting date: 3/28/94.Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. tert-Butyl acetate is included on this list. Effective date: 1/26/94Sunset date: 6/30/98. |
| CERCLA 보고 수량 | Persons in charge of vessels or facilities are required to notify the National Response Center (NRC) immediately, when there is a release of this designated hazardous substance, in an amount equal to or greater than its reportable quantity of 5000 lb or 2270 kg. The toll free number of the NRC is (800) 424-8802. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b). |
| 청정수법 요건 | tert-Butyl acetate is designated as a hazardous substance under section 311(b)(2)(A) of the Federal Water Pollution Control Act and further regulated by the Clean Water Act Amendments of 1977 and 1978. These regulations apply to discharges of this substance. This designation includes any isomers and hydrates, as well as any solutions and mixtures containing this substance. |
| 직업 노출 등급(OEB) | A |
| 직업 노출 한계(OEL) | TWA: 200 ppm (950 mg/m3) |
| 수질 위해 등급(WGK) | 1 |
| 즉시 생명 위험 농도 | 1,500 ppm |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AF7400000 |
| 운송 번호(UN) | UN 1123 3/PG 2 |
| 독성 | LD50 orally in Rabbit: 4100 mg/kg |
| 관세 코드 | 29153990 |
| 위험 문구(R) | 11-66 |
| 위험 표시 | F |
| 안전 문구(S) | 16-23-25-29-33 |
| 포장분류 | III |
| 위험 등급 | 3Acute Tox. 4 InhalationFlam. Liq. 2STOT SE 3 |
| 기존화학 물질 | KE-04180 |
| 저장 분류 | 3 - Flammable liquids |
| 유해 물질 데이터 | 540-88-5(Hazardous Substances Data) |
용도
용도
프로그램:윤 활 유 첨가제, 연료 첨가제, 합성 첨가물, 파라핀 첨가제, 아스팔트 첨가제, 폐 유 및 석유 첨가제
제조 및 합성 방법
생산 방법
tert-Butyl acetate is prepared from isobutylene reacting with acetic acid in the liquid phase with vanadium pentoxideimpregnated silica as the catalyst and with heat to increase the yield .