에틸부틸케톤

3-헵탄온 · 에틸부틸케톤 · 에틸뷰틸케톤 · 3-헵타논 · HEPTAN-3-ONE · ETHYL BUTYL KETONE · FEMA 2545 · 3-Heptanon

식별자 및 물리적 특성

CAS No.	106-35-4
분자식	C7H14O
평균 분자량	114.19 g/mol
단동위원소 질량	114.10446507 g/mol
SMILES	CCCCC(=O)CC
InChIKey	NGAZZOYFWWSOGK-UHFFFAOYSA-N
PubChem CID	7802
ChEBI	CHEBI:50139
EC No.	203-388-1
DTXSID	DTXSID2047438
현지명	에틸부틸케톤

화학 및 물리적 성질

XLogP	1.8
극성 표면적	17.1
수소 결합 공여자 수	0
수소 결합 수용자 수	1
회전 가능 결합 수	4
무거운 원자 수	8
형식 전하	0
복잡도	66.8
물질 분류	Flammable agents - 2nd degree
지질	Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
Solvents	Solvents -> Ketones (<C12)
SpringerMaterials Properties	Boiling point
향료	Fragrance Ingredient (3-Heptanone) -> IFRA transparency List
냄새	GREEN ODORPowerful, fruity odor디프로필렌 글리콜 중 1.00%. 강력한 녹색 지방 과일
맛	MELON, BANANA FLAVOR
식품 첨가물	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
밀도	0.818 (USCG, 1999) - Less dense than waterwill float0.8183 at 20 °C/4 °CBulk density: 6.8 lb/galRelative density (water = 1): 0.80.813-0.8180.820.818 g/mL at 25 °C (lit.)
향미제	EU Flavoring substances
Viscosity	0.84 cP at 20 °C
Color/Form	Clear liquidColorless liquid
녹는점	-39 °C (lit.)
끓는 점	146-149 °C (lit.)
증기압	1.4 at 25 °C (quoted, Verschueren, 1983)
FEMA	2545 \| 3-HEPTANONE
굴절률	n20/D 1.408(lit.)
인화점	106 °F
저장 조건	Flammables area
용해도	4.3g/L
물리적 상태	액체
색상	약간 노란색으로 맑음
향취 유형	녹색
생물학적 소스	synthetic
용해도	3.3g/L(20℃)
JECFA Number	285
BRN	506161
헨리 상수	4.38 x 10-4(atmm3/mol) at 37 °C (static headspace-GC, Bylaite et al., 2004)
유전율	12.9(22℃)
안정성	안정적인. 가연성. 강한 산화제, 강염기, 강한 환원제와 호환되지 않습니다. 공기와 접촉하면 보관 시 과산화물이 형성될 수 있습니다. 불활성 가스 하에 보관하십시오.
화장품 원료 기능	향수
InChI	1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChIKey	NGAZZOYFWWSOGK-UHFFFAOYSA-N
SMILES	CCCCC(=O)CC
LogP(분배 계수)	1.97
NIST	3-Heptanone(106-35-4)
EPA	3-Heptanone (106-35-4)

화학적 성질

3-Heptanone has a fruity, green, fatty, sweet, ethereal, powerful odor and a melon, banana favor.

안전 및 규제

GHS 분류	WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P317, P337+P317, 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 1754) of reports.H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
규제 정보	Chemical: 3-Heptanone3-Heptanone: Does not have an individual approval but may be used under an appropriate group standardThe 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.)
운송 라벨(DOT)	Flammable Liquid
화재 위험	Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. (USCG, 1999)Flammable. Above 46 °C explosive vapour/air mixtures may be formed.
화재 가능성	PROBLEM OF FLAMMABILITY SHOULD NOT BE GREAT UNLESS MATERIAL IS HANDLED @ ELEVATED TEMP.BEFORE HEAT IS APPLIED FOR PURPOSE OF WELDING OR CUTTING A VESSEL THAT HAS CONTAINED KETONES, THE VESSEL SHOULD BE EMPTIED & PURGED TO REMOVE EVERY TRACE OF FLAMMABLE MATERIAL.
건강 유해성	Short term exposure can cause irritation of eyes, nose, throat and lungs. High concentrations may cause headache, dizziness or unconsciousness. (USCG, 1999)
유해성 요약	Inhalation of high concentrations can cause CNS depressionA skin, eye, and respiratory tract irritant[ICSC]
운송 번호 및 가이드(DOT)	1224 127
FDA 요건	3-Heptanone 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.
반응성 그룹	Ketones
EC 분류	Symbol: XnR: 10-20-36S: (2)-24
UN 분류	UN Hazard Class: 3
Reactivity Alerts	Highly Flammable
소화	Fire Extinguishing Agents Not to Be Used: Water.Use powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
응급 조치	Fresh air, rest. Refer for medical attention.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. Rest. Refer for medical attention .
응급 처치	Excerpt from NIOSH Pocket Guide for Ethyl butyl ketone:(General first aid procedures)
안전 보관	Fireproof.
노출 관리 및 개인 보호	10.0 [ppm]
보관 조건	Prior to working with this chemical you should be trained on its proper handling and storage. Ethyl butyl ketone must be stored to avoid contact with oxidizers such as peroxides, chlorates, perchlorates, permanganates, and nitrates, because violent reactions occur. Store in tightly closed containers in a cool, well-ventilated area away form heat. Sources of ignition such as smoking and open flames are prohibited where ethyl butyl ketone is used, handled, or stored in a manner that could create a potential fire or explosion hazard.... OPEN LIGHTS OR OTHER AGENCIES LIABLE TO IGNITE VAPOR SHOULD BE EXCLUDED FROM THOSE AREAS WHERE THE LIQ IS BEING STORED OR USED. STORAGE TANKS IN THE OPEN SHOULD BE BUNDED ... & A RAMPED SILL ... CONSTRUCTED AT DOORWAYS OF STOREROOMS ... PROCESS BUILDINGS ... & ... PLANT /CONSTRUCTED & SITED/...TO PREVENT /LIQ SPREAD/ ... . /KETONES/
정리 방법	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 ... EVAPORATING VAPORS TO COMPLETELY CLEAR THE HOOD DUCTWORK. BURN THE PAPER IN SUITABLE LOCATION AWAY FROM COMBUSTIBLE MATERIALS.Evacuate and restrict persons not wearing protective equipment from area of spill or leak until cleanup is complete. Remove all ignition sources. Ventilate area of spill or leak. Absorb liquids in vermiculite, dry sand, earth, peat, carbon, or similar material and deposit in sealed containers. Keep ethyl butyl ketone out of a confined space ... because of the possibility of an explosion ... It may be necessary to contain and dispose of this chemical as a hazardous waste. If material or contaminated runoff enters waterways, notify downstream users of potentially contaminated waters. Contact your Department of Environmental Protection or your regional office of the federal EPA for specific recommendations. If employees are required to clean up spills, they must be properly trained and equipped. OSHA 1910.120(q) may be applicable.Absorb on paper. Evaporate on a glass or iron dish in hood. Burn the paper.
비화재 누출 대응	Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
처리 방법	SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure 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, aquatic, and plant lifeand conformance with environmental and public health regulations.LARGE QUANTITIES CAN BE COLLECTED & ATOMIZED IN SUITABLE COMBUSTION CHAMBER EQUIPPED WITH AN APPROPRIATE EFFLUENT GAS CLEANING DEVICE. ETHYL BUTYL KETONE SHOULD NOT BE ALLOWED TO ENTER A CONFINED SPACE SUCH AS A SEWER, BECAUSE OF POSSIBILITY OF EXPLOSION.Spray into a furnace. Incineration will become easier by mixing with a more flammable solvent.
누출 처리	Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Collect leaking and spilled liquid in sealable metal containers as far as possible. Absorb remaining liquid in dry sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer.
Preventive Measures	SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.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.Do not eat, drink, or smoke during work. Wash hands before eating.Work practices and industrial hygiene techniques should minimize the volatilization of ketones in the workroom air in order to ensure that the exposure limits are not exceeded. /Ketones/For more Preventive Measures (Complete) data for 3-HEPTANONE (6 total), please visit the HSDB record page.
Isolation and Evacuation	Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
체내 부담	In a pilot study of pollutants in the breast milk of women living in 4 urban industrial areas in the USA, 3-heptanone was qualitatively identified in 4 of 12 samples(1). 3-Heptanone was found in 1 of 6, 1 of 5, and 2 of 12 breast milk samples from women living in Bayonne, NJ, Jersey City, NJ and Pittsburgh, PA, respectively(2). None of the 10 Baton Rouge, LA or 9 Charleston, WV breast milk samples contained 3-heptanone(2). 3-Heptanone was identified, not quantified in human urine samples(3).
상호 작용	... Large multiple doses (1.5 g/kg/day, 5 days/week, 14 weeks) of methyl ethyl ketone (MEK) given by gavage potentiated EBK (2 g/kg/day, 5 days/week for 14 weeks) neurotoxicity but 5-methyl-2-octanone did not. MEK modestly increased the urinary excretion of two neurotoxic gamma-diketones, 2,5-heptanedione, and 2,5-hexanedione, when MEK was given by gavage with EBK. When rats were exposed to EBK (700 ppm) and MEK (700 or 1400 ppm) in combination by inhalation exposure, serum 2,5-heptanedione levels were increased approximately 2.5 times. This effect was absent at MEK levels of 70 ppm. The serum from rats exposed to EBK or EBK/MEK combinations did not contain 2,5-hexanedione. ...
표적 장기	Eyes, skin, respiratory system, central nervous system
환경 거동	TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 44(SRC), determined from a water solubility of 4,300 mg/L(2) and a regression-derived equation(3), indicates that 3-heptanone is expected to have very high mobility in soil(SRC). Volatilization of 3-heptanone from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 9.1X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 2.6 mm Hg(4) and its water solubility(2). 3-Heptanone is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(4). Biodegradation of 3-heptanone may be expected based upon screeening aqueous biodegradation tests(5).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 44(SRC), determined from a water solubility of 4,300 mg/L(2) and a regression-derived equation(3), indicates that 3-heptanone 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 9.1X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 2.6 mm Hg(4) and its water solubility(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 13 hours and 7.4 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 6(SRC), from its water solubility(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation of 3-heptanone may be expected based upon screeening aqueous biodegradation tests(6).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3-heptanone, which has a vapor pressure of 2.6 mm Hg at 20 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 3-heptanone 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 rate constant of 7.9X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 3-Heptanone contains chromophores that absorb at wavelengths >290 nm and therefore may be susceptible to direct photolysis by sunlight(4).
식품 조사 수치	3-Heptanone is a volatile constituent of beef flavor(1) and frankfurters(2).
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
Milk Concentrations	In a pilot study of pollutants in the breast milk of women living in 4 urban industrial areas in the USA, 3-heptanone was qualitatively identified in 4 of 12 samples(1). 3-Heptanone was found in 1 of 6, 1 of 5, and 2 of 12 breast milk samples from women living in Bayonne, NJ, Jersey City, NJ and Pittsburgh, PA, respectively(2). None of the 10 Baton Rouge, LA or 9 Charleston, WV breast milk samples contained 3-heptanone(2).
Signs and Symptoms	Cough. Dizziness. Headache. Sore throat. Unconsciousness.Dry skin. Redness.Redness. Pain.irritation eyes, skin, mucous membraneheadache, narcosis, comadermatitis
Effluent Concentrations	3-Heptanone was qualitatively identified in advanced waste treatment water from Pomona, CA in October of 1974(1). 3-Heptanone was qualitatively identified in effluents from one Illinois Publicly Owned Treatment Work (POTW)(2). 3-Heptanone was qualitatively detected in raw effluent from a textile finishing plant(3). A section of a polyethylene pipe commonly used for distribution of drinking water was soaked in mineral water for 48 hours and 3-heptanone was qualitatively identified in the water(4).
Soil Adsorption/Mobility	The Koc of 3-heptanone is estimated as 44(SRC), using a water solubility of 4,300 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-heptanone is expected to have very high mobility in soil.
TSCA Test Submissions	The metabolism of ethyl n-butyl ketone (EBK) to neurotoxic diketones was studied in male Charles River rats exposed by inhalation to 0 or 700 ppm EBK (3 groups each of 5 animals/group) or to 700 ppm EBK with added exposure to methyl ethyl ketone (MEK) at 70, 700 or 1400 ppm (1 group each with 5 animals/group) for four consecutive daily exposures of 20, 16, 16, and 20 hrs. The 4 exposures by inhalation to 700 ppm EBK resulted in mean serum 2,5-heptanedione (HPD) levels of 10 ug/ml. Four combined exposure to 700 ppm EBK and 700 or 1400 ppm produced a 2.5-fold increase in the serum concentration of HD. 2,5-Hexanedione (HXD) was not detected in serum following EBK or EBK/MEK exposure.The metabolism of ethyl n-butyl ketone (EBK) to neurotoxic diketones was studied in male Charles River rats exposed 5 days/week for 14 weeks by gavage to EBK at dose levels of 0, 0.25, 0.5, 1, 2 or 4 g/kg either alone or followed by 0.75 or 1.5 g MEK/kg or 1.5 g 5-methyl-2-octanone (MO) or nothing. Animals given 4 mg/kg EBK or 2 or 4 g EBK/kg in combination with MEK or MO developed central nervous system (CNS) depression and died after 1 or 2 doses. Nonchemical induced mortality (gavage pneumonitis was also observed at lower dose levels: 0 survivors at 1 g/kg EBK/0.75 k/kg MEK and 1 survivor at 0.5 and 0.25 g/kg EBK with 0.75 g/kg MEK and 0.5 g/kg EBK with 1.5 g/kg MEK. Both (2,5-heptanedione) (HPD) and 2,5-hexanedione (HXD) were excreted in the 48-hr urine samples from rats given 2 or 1 g/kg EBK or 1 g/kg EBK/1.5 kg MEK or MO. MEK but not MO appeared to increase both HPD and HXD excretion. Rats given 2 g/kg EBK or 1 g/kg EBK/1.5 g/kg MEK developed compound-related neuropathic lesions, including "giant" axonal neuropathy in the CNS and peripheral nervous system (PNS). The PNS was more affected than the CNS. The most affected areas of the PNS were the tibial branches innervating the calf. Doses of 1 g/kg EBK or lower did not produce neurotoxicity.
직업 노출 등급(OEB)	A
직업 노출 한계(OEL)	TWA: 50 ppm (230 mg/m3)
수질 위해 등급(WGK)	2
즉시 생명 위험 농도	1,000 ppm
TSCA 등재 상태	TSCA listed
RTECS 번호	MJ5250000
운송 번호(UN)	UN 2810 6.1/PG 3
독성	Acute oral LD50 for rats 2,760 mg/kg (quoted, RTECS, 1985).
관세 코드	29141990
위험 문구(R)	22-38-40-48/20/22-36-20-10
위험 표시	Xn,Xi
안전 문구(S)	36-24-36/37-24/25
포장분류	III
위험 등급	3Acute Tox. 4 InhalationEye Irrit. 2Flam. Liq. 3Skin Irrit. 2
기존화학 물질	KE-05-0682
위험 참고 사항	Irritant
저장 분류	3 - Flammable liquids
유해 물질 데이터	106-35-4(Hazardous Substances Data)

용도

개요

3-Heptanone has a powerful, green, fatty, fruity odor and a melon, banana flavor. Prepared from n-hept-2-one by hydration.

출처

Reported found in apple juice, banana, peach, pear, spearmint oil, Parmesan cheese, butter, cream, lean fsh, fsh oil, roasted chicken, cooked beef, coffee, peanut oil, pecan, yellow passion fruit, plumcot, beans, plum brandy, sesame seed, mango and cooked shrimps

용도

3-Heptanone is a seven carbon ketone with a "fruity" scent. It is often used as a perfume/fragrance industry and can also be applied as a solvent.

일반 설명

Colorless odorless liquid with a mild fruity odor. Flash point 140°F.

제조 및 합성 방법

제조 방법

From n-hept-2-one by hydration.

생산 방법

EnBK is produced either by catalytic dehydrogenation of 3-heptanol or by hydrogenation of the mixed alcohol condensation product of propionaldehyde and methyl ethyl ketone. Commercial samples can be 95% pure.