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ジエチレングリコールジベンゾアート

Di-O-benzoyldiethylene glycol

HCID 8437
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
120-55-8
標準SMILES
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1
InChIKey
NXQMCAOPTPLPRL-UHFFFAOYSA-N
分子式
C18H18O5
平均分子量
314.3 g/mol
単同位体質量
314.11542367

概要

a plasticizer

名称と識別子

優先名称
Di-O-benzoyldiethylene glycol
IUPAC
2-(2-benzoyloxyethoxy)ethyl benzoate
現地名
ジエチレングリコールジベンゾアート
英語名
Diethylene glycol dibenzoate
分子式
C18H18O5
分子量
314.33

名称と別名

Diethylene glycol dibenzoate120-55-8Benzo Flex 2-45Dibenzoyldiethyleneglycol esterDIETHYLENE GLYCOL, DIBENZOATEYAI66YDY1CBenzoflex 2-45Benzoyloxyethoxyethyl benzoateEthanol, 2,2'-oxybis-, dibenzoateBenzoic acid, diester with diethylene glycolDTXSID0026967FLEXOL 2GB
名称をさらに表示
ジエチレングリコールジベンゾアート2,2'-オキシビスエタノールジベンゾアートベンゾフレックス2-45二安息香酸オキシビスエチレン二安息香酸3-オキサペンタン-1,5-ジイルBENZOFLEX® 2-45 (1000 ΜG/ML IN HEXANE)BENZOFLEX® 2-45Benzoflex® 2-45 , 1000 ug/mL in HexaneBenzoflexR 2-452,2′-オキシビスエタノールジベンゾアート2-[2-(ベンゾイルオキシ)エトキシ]エチル ベンゾアートDEGDBDEDBOxydi-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

データベース識別子

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

物性

構造計算による物性

XLogP
3.4
極性表面積
61.8 Ų
水素結合供与体数
0
水素結合受容体数
5
回転可能結合数
10
重原子数
23
形式電荷
0
複雑度
322

実験および物理化学的性質

Chemical ClassesOther Classes -> Ethylene Glycols
Polymers · 2 件

Plastics -> Plasticisers

Plastics -> PVC (soft)

CosmeticsPlasticiser; Emollient
SpringerMaterials PropertiesBoiling point
Plasticizers · 2 件

Plasticizer

Plasticizer

Density · 2 件

1.2 @ 68 °F (20 °C)

Relative density (water = 1): 1.2

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

SOL IN WATER

Solubility in water: miscible

Flash Point · 2 件

450 °F (232 °C) (CLOSED CUP)

232 °C

Boiling Point · 2 件

225-227 °C @ 3 MM HG

at 0.7kPa: 236 °C

Melting Point · 2 件

-28 °C

28 °C

物理化学的性質

融点
24 °C · 24°C
沸点
235 · 235-237 °C7 mm Hg(lit.)
比重(密度)
1.175 g/mL · 1.175 g/mL at 25 °C(lit.)
蒸気圧
0 Pa · 0Pa at 25℃
屈折率
20 · n20/D 1.544(lit.)
闪点
230 °F · >230 °F
貯蔵温度
Sealed in dry,Room Temperature
溶解性
クロロホルム(少量)、メタノール(少量)
外見
油
色
無色透明
水溶解度
38.3 mg/L · 38.3mg/L at 20℃
Henry's Law Constant
3.3 · 3.3×106 mol/(m3Pa) at 25℃, HSDB (2015)
化粧品成分の機能
可塑剤皮膚コンディショニング剤 - 保湿剤ヘアコンディショニング
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℃
CAS データベース
120 · 120-55-8(CAS DataBase Reference)
NISTの化学物質情報
2 · Ethanol, 2,2'-oxybis-, dibenzoate(120-55-8)
EPAの化学物質情報
Diethylene glycol dibenzoate (120-55-8)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 4 件

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 · 3 件

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 · 3 件

Diethylene glycol dibenzoate

D: Other compounds that may form peroxides

Kelly

Hazard Classes and CategoriesAquatic Chronic 2 (21.1%)

安全と保護具

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

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 · 1 件

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.

毒性情報

Environmental Fate · 3 件

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 · 2 件

Redness.

Redness.

Soil Adsorption/Mobility · 1 件

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 · 1 件

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 · 1 件

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 · 1 件

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 · 1 件

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 · 1 件

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)

安全データ

wgk
2
tsca
TSCA listed
rtecs
ID6650000
hs_code
29163100
消防法
危-4-4-III
safety_code
24/25
ストレージクラス
10 - Combustible liquids
有毒物質データの
120-55-8(Hazardous Substances Data)

化学と産業

用途と製造

Uses · 6 件

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 · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 3 件

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 · 3 件

Cosmetics -> Plasticiser; Emollient

Plastics -> Polymer Type -> PVC (soft)

Plastics -> Plasticisers

General Manufacturing Information · 3 件

Plastics Product Manufacturing

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

AS A STABILIZER FOR PERFUMES.

応用分野 · 3 件

用途安息香酸とジエチレングリコール、ジプロピレングリコールを組み合わることにより得られる極性の高い可塑剤です。ポリ塩化ビニル樹脂(PVC)の他多くの樹脂材料、ゴム材料と相溶します。 極性が高く、PVCのほか多くの樹脂材料、ゴム材料と相溶し、可塑剤として使用されます。

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

一般的な説明Di(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.

上流・下流製品情報

上流原料

ジエチレングリコール

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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート