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디에틸렌글리콜디벤조에이트

Di-O-benzoyldiethylene glycol

HCID 8437
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
120-55-8
표준 SMILES
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1
InChIKey
NXQMCAOPTPLPRL-UHFFFAOYSA-N
분자식
C18H18O5
평균 분자량
314.3 g/mol
단동위원소 질량
314.11542367

개요

a plasticizer

이름 및 식별자

우선 이름
Di-O-benzoyldiethylene glycol
IUPAC
2-(2-benzoyloxyethoxy)ethyl benzoate
현지명
디에틸렌글리콜디벤조에이트
영어명
Diethylene glycol dibenzoate
분자식
C18H18O5
분자량
314.33

이름 및 동의어

Diethylene glycol dibenzoate120-55-8Benzo Flex 2-45Dibenzoyldiethyleneglycol esterDIETHYLENE GLYCOL, DIBENZOATEYAI66YDY1CBenzoflex 2-45Benzoyloxyethoxyethyl benzoateEthanol, 2,2'-oxybis-, dibenzoateBenzoic acid, diester with diethylene glycolDTXSID0026967FLEXOL 2GB
이름 더 보기
다이에틸렌글라이콜,다이벤조에이트다이에틸렌글리콜다이벤조산디에틸렌글리콜디벤조산디에틸렌글리콜디벤조에이트벤조일옥시에톡시에틸벤조산다이에틸렌글리콜다이벤조산다이에틸렌글라이콜다이벤조에이트다이에틸렌 글라이콜, 다이벤조에이트DEGDBDEDBOxydi-2,1-ethanediyl dibenzoate2-[2-(Benzoyloxy)ethoxy]ethyl benzoatebenzoflex2-45DEG dibenzoateoxydiethylenedibenzoatediethylenebenzylbenzoate
MONOCIZER PB 3VELSICOL 2-45DTXCID006967204-407-6Di-O-Benzoyldiethylene GlycolRefChem:587361Oxybis(ethane-2,1-diyl) dibenzoateDiglycol dibenzoate

데이터베이스 식별자

CAS
120-55-8
PubChem CID
8437
DTXSID
DTXSID0026967
ChEMBL
CHEMBL2130591
UNII
YAI66YDY1C
EC Number
204-407-6
Nikkaji
J46.849E

물성

구조 계산 물성

XLogP
3.4
극성 표면적
61.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
5
회전 가능 결합 수
10
무거운 원자 수
23
형식 전하
0
복잡도
322

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Ethylene Glycols
Polymers · 2건

Plastics -> Plasticisers

Plastics -> PVC (soft)

CosmeticsPlasticiser; Emollient
SpringerMaterials PropertiesBoiling point
Plasticizers · 2건

Plasticizer

Plasticizer

Density · 2건

1.2 @ 68 °F (20 °C)

Relative density (water = 1): 1.2

Viscosity110 mPa.s @ 20 °C
Color/FormLIQUID
Solubility · 2건

SOL IN WATER

Solubility in water: miscible

Flash Point · 2건

450 °F (232 °C) (CLOSED CUP)

232 °C

Boiling Point · 2건

225-227 °C @ 3 MM HG

at 0.7kPa: 236 °C

Melting Point · 2건

-28 °C

28 °C

물리화학적 성질

녹는점
24 °C · 24°C
끓는 점
235 · 235-237 °C7 mm Hg(lit.)
밀도
1.175 g/mL · 1.175 g/mL at 25 °C(lit.)
증기압
0 Pa · 0Pa at 25℃
굴절률
20 · n20/D 1.544(lit.)
인화점
230 °F · >230 °F
저장 조건
Sealed in dry,Room Temperature
용해도
클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태
기름
색상
투명 무색
수용성
38.3 mg/L · 38.3mg/L at 20℃
Henry's Law Constant
3.3 · 3.3×106 mol/(m3Pa) at 25℃, HSDB (2015)
화장품 원료 기능
가소제피부 컨디셔닝 - 보습제헤어 컨디셔닝
InChI
1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey
NXQMCAOPTPLPRL-UHFFFAOYSA-N
SMILES
O=C(OCCOCCOC(=O)c1ccccc1)c2ccccc2
LogP
3.2 at · 3.2 at 30℃
NIST
2 · Ethanol, 2,2'-oxybis-, dibenzoate(120-55-8)
EPA
Diethylene glycol dibenzoate (120-55-8)

안전 및 규제

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

GHS 분류

GHS Classification · 4건

This chemical does not meet GHS hazard criteria for 78.4% (297 of 379) of all reports.

H411 (21.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 379 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: Ethanol, 2,2'-oxybis-, dibenzoate

Ethanol, 2,2'-oxybis-, 1,1'-dibenzoate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanol, 2,2'-oxybis-, 1,1'-dibenzoate 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)

REACH registered substance: Oxydiethylene dibenzoate (EC: 204-407-6)

Ethanol, 2,2'-oxybis-, dibenzoate: Non hazardous

Other Safety InformationIMAP assessments - Ethanol, 2,2'-oxybis-, dibenzoate: Human health tier I assessment
Fire HazardsCombustible.
Hazards SummaryIn oral lethal dose studies of rats, causes convulsions and other changes to the liver; [RTECS] A mild skin and eye irritant; [ICSC] See GLYCOL ETHERS.
Chemical DangersOn combustion, forms irritating fumes.
Physical DangersThe vapour is heavier than air.
NFPA Hazard Classification · 3건

0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.

1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.

0 - Materials that in themselves are normally stable, even under fire conditions.

Peroxide Forming Chemical · 3건

Diethylene glycol dibenzoate

D: Other compounds that may form peroxides

Kelly

Hazard Classes and CategoriesAquatic Chronic 2 (21.1%)

안전 및 보호

Fire FightingUse water spray, alcohol-resistant foam, powder, carbon dioxide.
First Aid Measures · 3건

Fresh air, rest.

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.

Safe StorageVentilation along the floor.
Fire Fighting Procedures"ALCOHOL" FOAM. WATER OR FOAM MAY CAUSE FROTHING.
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 DisposalSweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames.
Inhalation RiskEvaporation at 20 °C is negligible; a nuisance-causing concentration of airborne particles can, however, be reached quickly.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT DISPERSION OF DUST!
Effects of Short Term ExposureThe substance is mildly irritating to the eyes and skin.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 540(SRC), determined from a structure estimation method(2), indicates that diethylene glycol dibenzoate will have low mobility in soil(SRC). Volatilization of diethylene glycol dibenzoate should not be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 3X10-12 atm-cu m/mole(SRC), using a recommended regression equation(3). Volatilization from dry soil surfaces(SRC) is not expected based on an estimated vapor pressure of 0.09 mm Hg(SRC), determined from a fragment constant method(4). No data are available to determine the rate or importance of biodegradation of diethylene glycol dibenzoate in soil(SRC).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 540(SRC), determined from a structure estimation method(2), indicates that diethylene glycol dibenzoate should adsorb to suspended solids and sediment in the water(SRC). Diethylene glycol dibenzoate will be essentially non-volatile from water surfaces(1,SRC) based on an estimated Henry's Law constant of 3X10-12 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). According to a classification scheme(5), an estimated BCF value of 120(1,SRC), from an estimated log Kow(4,SRC), suggests that bioconcentration in aquatic organisms is high(SRC). Diethylene glycol dibenzoate has an estimated base-catalyzed hydrolysis rate of 0.16 L/mol-sec at a pH of 8, which corresponds to a half-life of 49 days at a pH of 8 and 1.3 years at a pH of 7(6,SRC). Insufficient data are available to determine the rate or importance of biodegradation of diethylene glycol dibenzoate in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), diethylene glycol dibenzoate, which has an estimated vapor pressure of 0.09 mm Hg at 25 °C(2,SRC), will exist solely as a vapor in the ambient atmosphere. Vapor-phase diethylene glycol dibenzoate 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 20 hours(3,SRC). Particulate-phase diethylene glycol dibenzoate may be physically removed from the air by wet and dry deposition(SRC).

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Exposure RoutesThe substance can be absorbed into the body by inhalation.
Signs and Symptoms · 2건

Redness.

Redness.

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc for diethylene glycol dibenzoate can be estimated to be about 540(SRC). According to a recommended classification scheme(2), this estimated Koc value suggests that diethylene glycol dibenzoate has low mobility in soil(SRC).

Artificial Pollution SourcesDiethylene glycol dibenzoate's production and use as an plasticizer(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF value of 120 was calculated for diethylene glycol dibenzoate(SRC), using an estimated log Kow of 3.04(1,SRC) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is high(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for diethylene glycol dibenzoate is estimated as 3X10-12 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that diethylene glycol dibenzoate will be essentially nonvolatile from water surfaces(2,SRC). Diethylene glycol dibenzoate's estimated values for vapor pressure, 0.09 mm Hg(3,SRC) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil surfaces should not occur(SRC).

Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of diethylene glycol dibenzoate with photochemically produced hydroxyl radicals has been estimated as 1.8X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 20 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). Diethylene glycol dibenzoate has an estimated base-catalyzed hydrolysis rate of 0.16 L/mol-sec at a pH of 8, which corresponds to a half-life of 49 days at a pH of 8 and 1.3 years at a pH of 7(2,SRC).

Probable Routes of Human Exposure · 1건

NIOSH (NOES Survey 1981-1983) has statistically estimated that 25,414 workers (10,937 of these are female) are potentially exposed to diethylene glycol dibenzoate in the USA(1). Occupational exposure may be through inhalation and dermal contact with this compound(SRC).

Environmental Fate/Exposure Summary · 1건

Diethylene glycol dibenzoate's production and use as a plasticizer may result in its release to the environment through various waste streams. If released to soil, diethylene glycol dibenzoate will have low mobility based on an estimated Koc value of 540. Volatilization of diethylene glycol dibenzoate is not expected to be important from moist soil surfaces given an estimated Henry's Law constant of 3X10-12 atm-cu m/mole. Volatilization from dry soil surfaces is not expected based on an estimated vapor pressure of 0.09 mm Hg. Insufficient data are available to determine the rate or importance of biodegradation of diethylene glycol dibenzoate in soil or water. If released to water, diethylene glycol dibenzoate is expected to adsorb to suspended solids and sediment based on an estimated Koc value of 540. Diethylene glycol dibenzoate will be essentially non-volatile from water surfaces based on an estimated Henry's Law constant of 3X10-12 atm-cu m/mole. An estimated BCF value of 120 suggests that bioconcentration in aquatic organisms is high. Diethylene glycol dibenzoate has estimated base-catalyzed hydrolysis half-lives of 49 days at a pH of 8 and 1.3 years at a pH of 7. If released to the atmosphere, diethylene glycol dibenzoate, which has an estimated vapor pressure of 0.09 mm Hg, will exist solely as a vapor. Vapor-phase diethylene glycol dibenzoate is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 20 hours. Particulate-phase diethylene glycol dibenzoate may be physically removed from the air by wet and dry deposition. Occupational exposure may be through inhalation and dermal contact with this compound. (SRC)

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
ID6650000
HS 번호
29163100
safety_code
24/25
기존화학 물질
KE-27696
스토리지 클래스
10 - Combustible liquids
유해 물질 데이터
120-55-8(Hazardous Substances Data)

화학 및 산업

용도 및 제조

Uses · 6건

Used as plasticizer for resins (cellulose acetate butyrate, polyvinyl acetate, cellulose nitrate, ethyl cellulose, and polymethyl methacrylate) and a stabilizer for perfumes; [HSDB]

PLASTICIZER

PLASTICIZER FOR CELLULOSE ACETATE BUTYRATE RESINS

PLASTICIZER FOR CELLULOSE NITRATE RESINS

PLASTICIZER FOR ETHYL CELLULOSE RESINS

For more Uses (Complete) data for DIETHYLENE GLYCOL, DIBENZOATE (6 total), please visit the HSDB record page.

U.S. Exports · 2건

(1979) No Data

(1981) No Data

U.S. Imports · 2건

(1979) No Data

(1981) No Data

U.S. Production · 3건

2023: 55,000,000 - <70,000,000 lb

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS

Consumer UsesPlasticizer
Industry UsesPlasticizer
Methods of ManufacturingREACTION OF DIETHYLENE GLYCOL WITH BENZOIC ACID
Household ProductsInformation on 15 consumer products that contain 2,2-Oxybis-ethanol dibenzoate in the following categories is provided:
Use Classification · 3건

Cosmetics -> Plasticiser; Emollient

Plastics -> Polymer Type -> PVC (soft)

Plastics -> Plasticisers

General Manufacturing Information · 3건

Plastics Product Manufacturing

Ethanol, 2,2'-oxybis-, 1,1'-dibenzoate: ACTIVE

AS A STABILIZER FOR PERFUMES.

응용 분야

용도Diethylene Glycol Dibenzoate is used in analytical studies to investigation into the migration potential of coating materials from cookware products.

일반 설명Di(ethylene glycol) dibenzoate (DEGDB) is a widely used dibenzoate ester based plasticizer, which has either linkages at the center that connect the two benzoate groups.

상·하류 제품 정보

상류 원료

다이에틸렌 글리콜

공급사100 곳

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