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ACETALDEHYDE-D4디에틸아세탈

Acetal

HCID 178779936
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
352438-71-2
표준 SMILES
CCOC(C)OCC
InChIKey
DHKHKXVYLBGOIT-UHFFFAOYSA-N
분자식
C6H14O2
평균 분자량
118.17 g/mol

개요

Acetal appears as a clear colorless liquid with a pleasant odor. Boiling point 103-104 °C. Flash point -5 °F. Density 0.831 g / cm3. Slightly soluble in water. Vapors heavier than air. Moderately toxic and narcotic in high concentrations.

이름 및 식별자

우선 이름
Acetal
IUPAC
1,1-diethoxyethane
현지명
ACETALDEHYDE-D4디에틸아세탈
영어명
Acetaldehyde-d4 diethyl acetal
분자식
C6H14O2
분자량
118.18

이름 및 동의어

Acetal1,1-DIETHOXYETHANE105-57-7Acetaldehyde diethyl acetalDiethyl acetalDiethylacetalEthane, 1,1-diethoxy-DiaethylacetalAcetaleEthylidene diethyl etherAcetal diethyliqueAcetaal
이름 더 보기
ACETALDEHYDE-D4디에틸아세탈Acetaldehyde-d4 diethyl acetal
1,1-Dietossietano1,1-Diethoxy-ethaan1,1-Diaethoxy-aethanAcetaldehyde, diethyl acetalEthylidenediethyl etherAcetaldehyde ethyl acetalUSAF DO-45FEMA No. 2002

데이터베이스 식별자

CAS
352438-71-2
ChEMBL
CHEMBL1338583
ChEBI
CHEBI:179533
UNII
5G14F9E2HB
EC Number
203-310-6
Nikkaji
J5.044J

물성

구조 계산 물성

XLogP
0.8
극성 표면적
18.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
8
형식 전하
0
복잡도
39.8

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Acetals

Flammable agents - 3rd degree

SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Acetal) -> IFRA transparency List
LogP · 4건

Log Kow = 0.84

0.84

0.84

1.49

OdorPUNGENT, GREEN, WOODY SOLVENT ODOR
Taste · 2건

WHISKEY TASTE

nutty after-taste

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 4건

0.831 at 68 °F (USCG, 1999) - Less dense than water; will float

0.8254 AT 20 °C/4 °C

Relative density (water = 1): 0.83

0.822-0.831

Flavoring AgentsEU Flavoring substances
ViscosityLiquid viscosity = 2.1531X10-3 Pa.s @ 200 deg K

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Danger

H225 (98.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 5건

Chemical: Ethane, 1,1-diethoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 04-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23631

Ethane, 1,1-diethoxy-: HSNO Approval: HSR001239 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.)

DOT LabelFlammable Liquid
Fire Hazards · 3건

Special Hazards of Combustion Products: Explosive

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Highly flammable. Vapour/air mixtures are explosive.

Fire PotentialDANGEROUS, DUE TO FIRE AND EXPLOSION HAZARDS. DANGEROUS, WHEN EXPOSED TO HEAT OR FLAME
Health Hazards · 2건

May irritate the upper respiratory tract. High concentrations act as a central nervous system depressant. Symptoms of exposure include headache, dizziness, drowsiness, abdominal pain, and nausea. (USCG, 1999)

화학 및 산업

약리 정보

Metabolism/Metabolites · 2건

Hydrolysis in the stomach would give rise to either a hemiacetal or to acetaldehyde and ethyl alcohol.

ACETAL IS RAPIDLY HYDROLYZED IN THE STOMACH. THE RESULTING ACETALDEHYDE IS READILY OXIDIZED TO ACETIC ACID & EVENTUALLY TO CARBON DIOXIDE & WATER.

Cellular LocationsCytoplasm

용도 및 제조

Uses · 6건

Used as a solvent for perfumes, flavors, and cosmetics; [HSDB] Used as an herbicide; [eChemPortal: ERMA]

Farming (Pesticides) [Category: Industry]

SOLVENT; IN ORGANIC SYNTHESES; /SRP: FORMERLY/ HYPNOTIC

SOLVENT IN PERFUMES

SYNTHETIC FLAVORING INGREDIENT

Used in cosmetics

U.S. Production · 2건

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Methods of Manufacturing · 2건

ADDITION OF ETHANOL TO ACETYLENE IN THE PRESENCE OF BORON TRIFLUORIDE AND MERCURIC OXIDE CATALYST; ADDITION OF ETHANOL TO DIVINYL ETHER IN THE PRESENCE OF BORON TRIFLUORIDE

...FROM ACETALDEHYDE AND ALCOHOL IN PRESENCE OF ANHYDROUS CALCIUM CHLORIDE OR OF SMALL QUANTITIES OF MINERAL ACID.

Formulations/PreparationsGrades: technical
Use Classification · 6건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information

관련 반응

0건
반응 기록 만들기

현재 필터 조건에 해당하는 반응 기록이 없습니다.

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
Color/Form
COLORLESS LIQUID
Solubility · 6건

MISCIBLE WITH ALCOHOL, 60% ALCOHOL, ETHER; SOL IN HEPTANE, METHYLCYCLOHEXANE, ETHYL ACETATE; PROPYL, ISOPROPYL, BUTYL & ISOBUTYL ALCOHOLS; 100 G WATER DISSOLVE 5 G ACETAL

SOL IN CHLOROFORM

sol in acetone

Water Solubility = 4.4X10+4 mg/L at 25 °C

44 mg/mL at 25 °C

Solubility in water, g/100ml: 5.0

· Inhalation or contact with material may irritate or burn skin and eyes.

Hazards Summary · 1건

Highly flammable; Inhalation of high concentrations can cause CNS depression; [Hawley] Hydrolyzed in the stomach to acetaldehyde and ethyl alcohol; [HSDB] Forms heat-sensitive explosive peroxides on contact with air; An upper respiratory tract irritant; [CAMEO] A mild skin and eye irritant, based on animal studies; [CHEMINFO] A skin, eye, and respiratory tract irritant; Exposure may result in lowering of consciousness. [ICSC] Safe when used as a flavoring agent in food; [JECFA] An irritant; [MSDSonline]

DOT ID and Guide1088 127
FDA Requirements · 1건

Acetal 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: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.

Reactive GroupEthers
EC ClassificationSymbol: F, Xi; R: 11-36/38; S: (2)-9-16-33
UN ClassificationUN Hazard Class: 3; UN Pack Group: II
Reactivity AlertsHighly Flammable

안전 및 보호

Fire Fighting · 2건

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

Use powder, AFFF, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4건

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.

Do NOT induce vomiting. Give one or two glasses of water to drink. Refer for medical attention .

Accidental Release Measures · 2건

· 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 · 2건

INGESTION: Call a physician. Keep victim warm.

General First Aid:

Safe StorageFireproof. Separated from strong oxidants. Cool. Keep in the dark. Well closed. Store only if stabilized.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Fire Fighting Procedures · 2건

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 as fog. Solid streams of water may spread fire. 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.

Evacuation: If fire becomes uncontrollable or container is exposed to direct flame - consider evacuation of one-third (1/3) mile radius.

Nonfire Spill ResponseExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Disposal Methods · 1건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Spillage Disposal · 1건

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Remove all ignition sources. Collect leaking and spilled liquid in covered containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

Preventive Measures · 3건

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. Attempt to stop leak if without undue personnel hazard. Use water spray to disperse vapors and dilute standing pools of liquid.

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.

Evacuation: ... If material leaking (not on fire) consider evacuation from downwind area based on amount of material spilled, location and weather conditions.

Isolation and Evacuation · 2건

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

Immediate precautionary measure

독성 정보

Body BurdenAcetal has been identified in one out of 12 human breath samples from subjects in New Jersey (nine people) and in North Carolina (3 people)(1).
Environmental Fate · 3건

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 68(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that acetal will have high mobility in soil(SRC). Volatilization of acetal may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 9.75X10-5 atm-cu m/mole(SRC), calculated from experimental values for vapor pressure(4) and water solubility(5), and from dry soil surfaces(SRC) based on an experimental vapor pressure of 27.6 mm Hg(5). Insufficient data are available to determine the rate or importance of biodegradation of acetal in soil(SRC).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 68(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that acetal would not adsorb to suspended solids and sediment(SRC) in the water. Acetal would volatilize from water surfaces based on an estimated Henry's Law constant of 9.75X10-5 atm-cu m/mole(SRC), calculated from experimental values for vapor pressure(4) and water solubility(5). Estimated half-lives for a model river and model lake are 13 hours and 7.3 days, respectively(3,SRC). An estimated BCF value of 2.6(3,SRC), from an experimental log Kow(2), suggests that acetal will not bioconcentrate in aquatic organisms(SRC) according to a recommended classification scheme(6). Acetals are easily cleaved by dilute acids by the SN1 mechanism(7). However, they are extremely resistant to hydrolysis by bases(7). Therefore, hydrolysis of acetal is expected to be an important fate process in acidic water conditions(SRC). Insufficient data are available to determine the rate or importance of biodegradation of acetal in water(SRC).

ATMOSPHERIC FATE: According to a suggested classification scheme(1), an experimental vapor pressure of 27.6 mm Hg at 25 °C(2) indicates that acetal will exist in the vapor phase in the ambient atmosphere. Vapor-phase acetal 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 about 19.6 hours(3,SRC).

Food Survey Values · 1건

Acetal has been identified in commercial and concentrated aqueous orange essences(1). Acetal was identified as a volatile component of pork and beef(2). Acetal has also been identified as a headspace volatile of a sample of a genuine French cognac (40 vol% ethanol content)(3).

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour and by ingestion.
Signs and Symptoms · 4건

Cough. Dizziness. Drowsiness. Headache. Nausea. Sore throat.

Redness.

Redness. Pain.

Diarrhoea. Nausea. Vomiting.

Effluent Concentrations · 1건

Acetal was qualitatively identified in trench leachate samples collected from commercially operated low-level radioactive waste disposal sites at Maxey Flats, KY and at West Valley, NY(1). Acetal was listed as a contaminant found in advanced wastewater treatment for a survey of US cities including Lake Tahoe, CA and the Blue Plains plant in Washington, DC(2).

Soil Adsorption/Mobility · 1건

The Koc of acetal is estimated as approximately 68(SRC), using an experimental log Kow of 0.84(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that acetal has high mobility in soil(SRC).

Natural Pollution SourcesAcetal has been identified in commercial and concentrated aqueous orange essence(1). Acetal has also been identified as a headspace volatile of a sample of genuine French cognac (40 vol% ethanol content)(2).
Human Toxicity Excerpts · 2건

TESTED AT 10% IN PETROLATUM, ACETAL PRODUCED NO IRRITATION AFTER 48-HR CLOSED-PATCH TEST ON HUMAN SUBJECTS.

Moderately toxic and.../SRP: CNS depressive/ in high concn.

Artificial Pollution SourcesAcetal's production and use as a synthetic flavoring ingredient(1), a solvent(2), a hypnotic(2), in organic synthesis(2), perfumes(2), and in cosmetics(3) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF value of 2.6 was calculated for acetal(SRC), using an experimental log Kow of 0.84(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms will be low(SRC).

규제 정보

FDA Requirements · 1건

Acetal 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: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.

· 3건

Ethane, 1,1-diethoxy-: ACTIVE

ASSAY OF PURITY: 97% MINIMUM; FREE OF DISSOLVED METALS, CHLORIDES, SULFATES AND WATER. ... /IT IS/ PRESENT IN SOME LIQUORS (EG, SAKE AND WHISKY); ALSO DETECTED AND QUANT ASSESSED IN RUM. REPORTED USES: NON-ALCOHOLIC BEVERAGES, 7.3 PPM; ICE CREAM, ICES, ETC, 52 PPM; CANDY, 39 PPM; BAKED GOODS, 60-120 PPM.

Of several herbicides, acetal was the most effective, controlling witch-grass, Panicum capillare by 88%, and incr the yield of corn grain by 47%.

공급사9 곳

盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
Clearsynth Canada Inc.+1.415.685.4395 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
南京昊绿生物科技有限公司025-84622273 17361806303 · [email protected]
上海葑菲医药科技有限公司+8618221552033 · [email protected]