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비스(부틸 디글리콜)아디페이트

Bis(2-(2-butoxyethoxy)ethyl) adipate

HCID 8836
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
141-17-3
표준 SMILES
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
InChIKey
SCABKEBYDRTODC-UHFFFAOYSA-N
분자식
C22H42O8
평균 분자량
434.6 g/mol
단동위원소 질량
434.28796829

이름 및 식별자

우선 이름
Bis(2-(2-butoxyethoxy)ethyl) adipate
IUPAC
bis[2-(2-butoxyethoxy)ethyl] hexanedioate
현지명
비스(부틸 디글리콜)아디페이트
영어명
Bis[2-(2-butoxyethoxy)ethyl] adipate
분자식
C22H42O8
분자량
434.56

이름 및 동의어

Bis[2-(2-butoxyethoxy)ethyl] adipate141-17-3WareflexDibutoxyethoxyethyl adipatePlasthall DBEEAPlasthall 226SAdipic acid, bis(2-(2-butoxyethoxy)ethyl) esterBIS(2-(2-BUTOXYETHOXY)ETHYL) ADIPATEReomol BCDTP-95Bisoflex 111Thiokol TP 95
이름 더 보기
디부틸디클리콜아디페이트비스(부틸디글리콜)아디페이트BXAtp759BIS(BUTOXYETHOXYETHYL)ADIPATEdyscmzrx11806reomolbcdthiokoltp95bisoflex111
Thiokol TP 759Hexanedioic acid, bis[2-(2-butoxyethoxy)ethyl] esterHSDB 5480EINECS 205-465-5TP 759Adipic acid bis(diethylene glycol monobutyl ether) esterBRN 1808453RX 11806

데이터베이스 식별자

CAS
141-17-3
PubChem CID
8836
DTXSID
DTXSID3027085
ChEMBL
CHEMBL2132625
UNII
O955C8WB42
EC Number
205-465-5
Nikkaji
J45.502D

물성

구조 계산 물성

XLogP
2.5
극성 표면적
89.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
8
회전 가능 결합 수
25
무거운 원자 수
30
형식 전하
0
복잡도
353

실험 및 물리화학적 성질

Boiling Point240 °C @ 5 mm Hg
Melting Point-47 °C
Vapor Pressure0.0000001 [mmHg]
Physical Description · 2건

Liquid

Insoluble in water; [ChemIDplus]

Collision Cross Section · 1건

198.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3027085];205.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3027085];203.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3027085]

물리화학적 성질

녹는점
11 °C · −11 °C(lit.)
끓는 점
467.61 °C · 467.61°C (rough estimate)
밀도
1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.448(lit.)
인화점
230 °F · >230 °F
물리적 상태
liquid
수용성
570 mg/L · 570mg/L at 20℃
Henry's Law Constant
3.2 · 3.2×107 mol/(m3Pa) at 25℃, HSDB (2015)
InChI
InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3
InChIKey
SCABKEBYDRTODC-UHFFFAOYSA-N
SMILES
C(OCCOCCOCCCC)(=O)CCCCC(OCCOCCOCCCC)=O
LogP
3.24 · 3.24
EPA
2 · Bis[2-(2-butoxyethoxy)ethyl] adipate (141-17-3)

안전 및 규제

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

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 98.6% (138 of 140) of all reports.

Not Classified;Reported as not meeting GHS hazard criteria by 138 of 140 companies (only 1.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 140 reports by companies from 4 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 138 of 140 reports by companies.;There are 2 notifications provided by 2 of 140 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 3건

Chemical: Hexanedioic acid, 1,6-bis[2-(2-butoxyethoxy)ethyl] ester

Hexanedioic acid, 1,6-bis[2-(2-butoxyethoxy)ethyl] ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-bis[2-(2-butoxyethoxy)ethyl] 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: 25-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12122

Hazards SummaryMay cause irritation; [MSDSonline]
Hazard Classes and CategoriesNot Classified

안전 및 보호

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.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,400(SRC), determined from an estimated log Kow of 3.24(2,SRC) and a regression-derived equation(3), indicates that bis(2-(2-butoxyethoxy)ethyl) adipate is expected to have low mobility in soil(SRC). Volatilization of bis(2-(2-butoxyethoxy)ethyl) adipate from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.1X10-13 atm-cu m/mole(SRC), using a fragment constant estimation method(4). Bis(2-(2-butoxyethoxy)ethyl) adipate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 9.8X10-8 mm Hg(SRC), determined from a fragment constant method(5). Bis(2-(2-butoxyethoxy)ethyl) adipate, present at 100 mg/l, achieved 86 percent of its theoretical BOD in 4 weeks using an activated sludge inoculum(6), suggesting this compound may biodegrade in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,400(SRC), determined from an estimated log Kow of 3.24(2,SRC) and a regression-derived equation(3), indicates that bis(2-(2-butoxyethoxy)ethyl) adipate is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected to be an important fate process(3) based upon an estimated Henry's Law constant of 3.1X10-13 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). A base-catalyzed second-order hydrolysis rate constant of 0.27 L/mole-sec(SRC) was estimated using a structure estimation method(5); this corresponds to half-lives of 294 and 29 days at pH values of 7 and 8, respectively(5). According to a classification scheme(6), an estimated BCF of 62(SRC), from an estimated log Kow(2) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Bis(2-(2-butoxyethoxy)ethyl) adipate, present at 100 mg/l, achieved 86 percent of its theoretical BOD in 4 weeks using an activated sludge inoculum(8), suggesting this compound may biodegrade in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), bis(2-(2-butoxyethoxy)ethyl) adipate, which has an estimated vapor pressure of 9.8X10-8 mm Hg at 25 °C(2), is expected to exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase bis(2-(2-butoxyethoxy)ethyl) adipate 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 5 hours(SRC), calculated from its rate constant of 7.4X10-11 cu cm/molecule-sec at 25 °C(3) determined using a structure estimation method(3). Bis(2-(2-butoxyethoxy)ethyl) adipate may also undergo direct photolysis in the environment since this compound contains a functional group that can absorb light greater than 290 nm(4). Particulate-phase bis(2-(2-butoxyethoxy)ethyl) adipate may be removed from the air by wet and dry deposition(SRC).

규제 정보

Regulatory Information · 3건

Chemical: Hexanedioic acid, 1,6-bis[2-(2-butoxyethoxy)ethyl] ester

Hexanedioic acid, 1,6-bis[2-(2-butoxyethoxy)ethyl] ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-bis[2-(2-butoxyethoxy)ethyl] 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: 25-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12122

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
AU8420000
독성
LD50 oral in rat: 6gm/kg
HS 번호
29171900
safety_code
24/25
기존화학 물질
KE-18678
스토리지 클래스
10 - Combustible liquids
유해 물질 데이터
141-17-3(Hazardous Substances Data)

화학 및 산업

용도 및 제조

Uses · 3건

Used as a plasticizer and softener for natural and synthetic rubbers; [HSDB]

Plasticizer-eg, for cellulose nitrate and polyvinyl acetate

PLASTICIZER & SOFTENER FOR NATURAL & SYNTHETIC RUBBERS

U.S. Production · 3건

2023: 1,000,000 - <2,500,000 lb;2022: 2,500,000 - <4,000,000 lb;2021: 4,000,000 - <5,500,000 lb;2020: 1,000,000 - <5,000,000 lb

(1979) PROBABLY GREATER THAN 9.08X10+6 GRAMS

(1981) PROBABLY GREATER THAN 9.08X10+6 GRAMS

Consumer UsesPlasticizer;Solvent
Industry UsesSolvent;Processing aids not otherwise specified;Plasticizer;Intermediate
Methods of ManufacturingREACTION OF 2-(2-BUTOXYETHOXY)ETHANOL WITH ADIPIC ACID
Use Classification · 2건

Plastics -> Polymer Type -> N.a.

Plastics -> Plasticisers

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing;Textiles, apparel, and leather manufacturing;Plastics Material and Resin Manufacturing;Adhesive Manufacturing;Synthetic Rubber Manufacturing;Rubber Product Manufacturing

Hexanedioic acid, 1,6-bis[2-(2-butoxyethoxy)ethyl] ester: ACTIVE

응용 분야

용도Plasticizer

공급사87 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东信恒化工有限公司15269160602 15269160602 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
山东信恒化工有限公司152-15269160605-0605 15269160605 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
武汉贝乐叶生物医药科技有限公司18086118076; 18086118070 · [email protected]
武汉卡诺斯科技有限公司153-37111468 15337111468 · [email protected]
上海康泺新材料科技有限公司021-021-51601195 19512239872
上海丽康新材料有限公司+86-16631818819 +86-17736933208 · [email protected]
康迪斯化工(湖北)有限公司13125172151 · [email protected]
中山市迪欣化工有限公司0760-1893339-0325 18933390325 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
佛山市贝司化工有限公司18676837029 19584229548 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
中山市迪欣化工有限公司19849939632 19849939632 · [email protected]
湖北军瑞生物科技有限公司13971166412 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
湖北中隆康盛精细化工有限公司027-027-83850368 18140587623 · [email protected]
Hebei Yaoxiao New Materials Technology Co., Ltd.+86-19543918292 +86-19543918292 · [email protected]
湖北川合化工有限公司187-7130-7593 18672969259 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
武汉匠信生物科技有限公司19272768272 18007157445 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
启源(广东)医药化工有限公司18026564465 · [email protected]
南通市苏北化工原料有限公司0513-85290972 18762756250 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
湖北鑫杰成化工科技有限公司18008658050 18008658050 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
金锦乐(湖南)化学有限公司18001959627(微信同号) 18001959627 · [email protected]
武汉弘德悦欣医药科技有限公司027-83850116 18164090116 · [email protected]
成都康巴斯生物科技有限公司18582381569 · [email protected]
山东卓均达新材料有限公司16615776286 16615776286 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
巴师傅(上海)生物医药科技有限公司60662071 18117346937 · [email protected]

관련 반응

1건
반응 기록 만들기
HRID 1196072 반응식
HRID 1196072생성물로uspto-grants-1992_05

화합물 노트

불러오는 중…

이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
Soil Adsorption/Mobility · 1건

The Koc of bis(2-(2-butoxyethoxy)ethyl) adipate is estimated as 1,400(SRC), using an estimated log Kow of 3.24(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that bis(2-(2-butoxyethoxy)ethyl) adipate is expected to have low mobility in soil(SRC).

Artificial Pollution SourcesBis(2-(2-butoxyethoxy)ethyl) adipate's production and use as a plasticizer(1) may result in its release to the environment through various waste streams(SRC).
Environmental BiodegradationBis(2-(2-butoxyethoxy)ethyl) adipate, present at 100 mg/l, reached 86 percent of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/l and the Japanese MITI test(1), suggesting biodegradation is rapid.
Environmental Bioconcentration · 1건

An estimated BCF of 62 was calculated for bis(2-(2-butoxyethoxy)ethyl) adipate(SRC), using an estimated log Kow of 3.24(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for bis(2-(2-butoxyethoxy)ethyl) adipate is estimated as 3.1X10-13 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that bis(2-(2-butoxyethoxy)ethyl) adipate is expected to be essentially nonvolatile from water surfaces(2). Bis(2-(2-butoxyethoxy)ethyl) adipate's estimated Henry's Law constant(1) indicates that volatilization from moist soil surfaces is not expected(SRC). Volatilization from dry soil surfaces is not expected to be an important environmental fate process given an estimated vapor pressure of 9.8X10-8 mm Hg at 25 °C(3).

Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of bis(2-(2-butoxyethoxy)ethyl) adipate with photochemically-produced hydroxyl radicals has been estimated as 7.4X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 5 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). A base-catalyzed second-order hydrolysis rate constant of 0.27 L/mole-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 294 and 29 days at pH values of 7 and 8, respectively(2). Bis(2-(2-butoxyethoxy)ethyl) adipate may also undergo direct photolysis in the environment since this compound contains a functional group that can absorb light greater than 290 nm(3).

Probable Routes of Human Exposure · 1건

NIOSH (NOES Survey 1981-1983) has statistically estimated that 1,476 workers (75 of these are female) are potentially exposed to bis(2-(2-butoxyethoxy)ethyl) adipate in the US(1). Occupational exposure to bis(2-(2-butoxyethoxy)ethyl) adipate may occur through inhalation and dermal contact with this compound at workplaces where bis(2-(2-butoxyethoxy)ethyl) adipate is produced or used(SRC).

Environmental Fate/Exposure Summary · 1건

Bis(2-(2-butoxyethoxy)ethyl) adipate's production and use as a plasticizer may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 9.8X10-8 mm Hg at 25 °C indicates bis(2-(2-butoxyethoxy)ethyl) adipate will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase bis(2-(2-butoxyethoxy)ethyl) adipate will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 5 hours. Bis(2-(2-butoxyethoxy)ethyl) adipate may also undergo direct photolysis in the environment, but the kinetics of this reaction are unknown. Particulate-phase bis(2-(2-butoxyethoxy)ethyl) adipate will be removed from the atmosphere by wet and dry deposition. If released to soil, bis(2-(2-butoxyethoxy)ethyl) adipate is expected to have low mobility based upon an estimated Koc of 1,400. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 3.1X10-13 atm-cu m/mole. Bis(2-(2-butoxyethoxy)ethyl) adipate is not expected to volatilize from dry soil surfaces based on its vapor pressure. Bis(2-(2-butoxyethoxy)ethyl) adipate, achieved 86 percent of its theoretical BOD in 4 weeks using an activated sludge inoculum, suggesting this compound may biodegrade in the environment. If released into water, bis(2-(2-butoxyethoxy)ethyl) adipate is expected to adsorb to suspended solids and sediment in water based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. Hydrolysis may be an important environmental fate process based on estimated hydrolysis half-lives of 29 and 294 days at pH 8 and 7, respectively. An estimated BCF of 62 suggests the potential for bioconcentration in aquatic organisms is moderate. Occupational exposure to bis(2-(2-but