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뷰틸 글라이콜일 뷰틸 프탈레이트

Butyl phthalyl butyl glycolate

HCID 6819
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
85-70-1
표준 SMILES
CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
InChIKey
GOJCZVPJCKEBQV-UHFFFAOYSA-N
분자식
C18H24O6
평균 분자량
336.4 g/mol
단동위원소 질량
336.15728848

개요

Butyl phthalyl butylglycolate is a benzoate ester.

이름 및 식별자

우선 이름
Butyl phthalyl butyl glycolate
IUPAC
2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
현지명
뷰틸 글라이콜일 뷰틸 프탈레이트
영어명
Butyl phthalyl butyl glycolate
분자식
C18H24O6
분자량
336.38

이름 및 동의어

Butyl phthalyl butyl glycolate85-70-1Butoxycarbonylmethyl butyl phthalateReomol 4pgButyl carbobutoxymethyl phthalateButyl glycolyl butyl phthalateButyl phthalate butyl glycolate2-butoxy-2-oxoethyl butyl phthalateButylphthalyl butylglycolateDibutyl o-carboxybenzoyloxyacetateSanticizer B 16Morflex 190
이름 더 보기
부틸프타릴부틸글리콜레이트뷰틸글리콜뷰틸프탈산뷰틸글라이콜일뷰틸프탈레이트뷰틸글리콜뷰틸프탈산부틸프탈릴부틸글라이콜레이트뷰틸 글라이콜일 뷰틸 프탈레이트BPBGButyl phthalyl butyl glycollateN-BUTYL PHTHALYL N-BUTYL GLYCOLATEDIBUTYL O-(O-CARBOXYBENZOYL)GLYCOLATEreomol4pgBPBG STANDARDsanticizerb16santicizerb-16
Glycolic acid, butyl ester, butyl phthalateButylcarbobutoxymethyl phthalatePhthalic acid, butyl ester, ester with butyl glycolateDTXSID7023938Glycolic acid, phthalate, dibutyl ester1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl butyl esterPhthalic acid, butyl ester, butyl glycolateAI3-01793 (USDA)

물성

구조 계산 물성

XLogP
4.6
극성 표면적
78.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
6
회전 가능 결합 수
13
무거운 원자 수
24
형식 전하
0
복잡도
406

실험 및 물리화학적 성질

PolymersPlastics & Rubber -> Phthalate Esters
CosmeticsFilm forming
SpringerMaterials PropertiesViscosity
PesticidesPesticide -> EPA IRIS
OdorODORLESS
TasteTASTELESS
Density1.097
Color/FormCOLORLESS LIQUID
SolubilityPhthalate esters are soluble to various extents in many common organic solvents and oils, but have a relatively low solubility in water. /Phthalate esters/
Flash Point390 °F (199 °C) (Open cup)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point345 °C

안전 및 규제

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

GHS 분류

GHS Classification · 3건

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl butyl ester

Regulation (EC) No 178/2002 (amended)

1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl butyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Fire PotentialSLIGHT, WHEN EXPOSED TO HEAT OR FLAME; CAN REACT WITH OXIDIZING MATERIALS.
Hazards Summary · 1건

Like dioctyl phthalate, it may cause CNS depression and mild liver toxicity after ingestion of large amounts; [HSDB] A mild eye irritant, based on animal studies; Targets kidneys, CNS, male reproductive system, and eyes; [MSDSonline] See PHTHALATE ESTERS.

FDA Requirements · 2건

Butylphthalate butyl glycolate is an indirect food additive for use only as a component of adhesives.

Butylphthalyl butyl glycolate is classified as a plasticizer, when migrating from food-packaging material.

Special Reports · 3건

Nat'l Research Council Canada; Phthalate Esters in the Aquatic Environment (1980) NRCC No. 17583

USEPA; Ambient Water Quality Criteria Doc: Phthalate Esters (1980) EPA 440/5-80-067

USEPA/ECAO; Atlas Document for: Phthalate Esters (1980)

TSCA Requirements · 1건

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

BUTYLGLYCOLYLBUTYL PHTHALATE OR DIISOOCYTL PHTHALATE WAS ADMIN IN DIET TO MALE SPRAGUE DAWLEY RATS, BEAGLE DOGS & MINIATURE PIGS IN DOSE OF 50 MG/KG FOR 21-28 DAYS BEFORE ORAL ADMIN OF SINGLE DOSE OF SAME CMPD LABELED WITH (14)C IN CARBONYL GROUP. DIISOOCYTL PHTHALATE WAS LESS READILY METABOLIZED THAN BUTYLGLYCOLYL BUTYL PHTHALATE BY ALL SPECIES.

Absorption, Distribution and Excretion · 1건

BUTYLGLYCOLYLBUTYL PHTHALATE WAS ADMIN IN DIET TO MALE SPRAGUE DAWLEY RATS, BEAGLE DOGS & MINIATURE PIGS IN DOSE OF 50 MG/KG FOR 21-28 DAYS BEFORE ORAL ADMIN OF SINGLE DOSE OF SAME CMPD LABELED WITH (14)C IN CARBONYL GROUP. IT WAS EXCRETED MAINLY IN THE URINE IN RATS (77-83%), DOGS (72-75%) AND PIGS (68-89%).

용도 및 제조

Uses · 3건

Used as a plasticizer for polyvinyl chloride; [HSDB]

Plasticizer for polyvinyl chloride. FDA approved for use in vinyl food wrappings.

It is used for making a variety of packaging films.

U.S. ProductionProduction volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#978]
Use ClassificationCosmetics -> Film forming
General Manufacturing Information · 3건

1,2-Benzenedicarboxylic acid, 1-(2-butoxy-2-oxoethyl) 2-butyl ester: ACTIVE

The first step, alcoholysis of phthalic anhydride (PA) to give the monoester, is rapid and goes to completion. The reaction generally starts at elevated temperatures and proceeds exothermically. The second step is the conversion of the monoester to a diester with the formation of water. This is a reversible reaction and proceeds more slowly than the first, thus determining the overall rate of reaction. To shift the equilibrium towards the diester, the water of reaction is removed by distillation. The rate of reaction can be influenced by the choice of catalyst and the reaction temperature. For fast conversion rates, high reaction temperatures are generally used. However, these are influenced by the boiling point of the alcohol and/or the type of catalyst. ... Currently, nearly all major phthalate producers use amphoteric catalysts for the esterification of high boiling alcohols. ... The reaction temperatures for the amphoteric catalysts are about 200 °C. At this temperature side reactions are minimized, and the alcohol can be recycled without purification. By using this type of catalyst, over 99.5 % conversion to diester can be achieved. /Phthalates/

관련 반응

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화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
85-70-1
PubChem CID
6819
DTXSID
DTXSID7023938
ChEMBL
CHEMBL3182027
ChEBI
CHEBI:191079
UNII
I5LOD5H050
EC Number
201-624-8
Nikkaji
J4.378H

물리화학적 성질

녹는점
25 °C · 25°C
끓는 점
220 °C · 220 °C (10 mmHg)
밀도
1.1 · 1.1
굴절률
20 · n20/D 1.49(lit.)
인화점
199 °C · 199 °C
저장 조건
-20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
용해도
클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태
기름
색상
무색
Specific Gravity
1.1 · 1.1
냄새
100 % · 100.00%. 냄새 없는
수용성
12 mg/L · 12mg/L(20℃)
Henry's Law Constant
4.7 · 4.7×102 mol/(m3Pa) at 25℃, HSDB (2015)
화장품 원료 기능
가소제필름 형성제
LogP
4.253 · 4.253 (est)
EPA
2 · 2-Butoxy-2-oxoethyl butyl phthalate (85-70-1)

화학적 성질

The empirical formula of butyl phthalyl butyl glycolate is C18H24O6. Its structural formula is 1-(COOC4H9)-2- (COOCH2COOC4H9)C6H4. It is relatively insoluble in water but is soluble in organic solvents.

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxyethyl butyl ester is included on this list. Effective date 10/04/82; Sunset date 1/13/86.

NFPA Hazard Classification · 3건

1 - Materials that, under emergency conditions, can cause significant irritation.

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.

Hazard Classes and CategoriesAquatic Chronic 4 (100%)
State Drinking Water Guidelines · 2건

(MN) MINNESOTA 7000 ug/L

(FL) FLORIDA 7,000

안전 및 보호

Fire Fighting ProceduresWater or foam may cause frothing.
Disposal Methods · 1건

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 quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Preventive Measures · 1건

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.

독성 정보

Body BurdenButyl glycolyl butyl phthalate was identified, not quantified, in the adipose tissue in 6 of 46(1) and 8 of 46(2) humans sampled in the US.
InteractionsMICE INJECTED IP WITH 60 MG/KG HEXOBARBITAL, 30 MIN AFTER PRETREATMENT WITH 500 MG/KG BUTYLGLYCOLYL BUTYL PHTHALATE SHOWED AN INCR HEXOBARBITAL INDUCED SLEEPING TIME, WHILE MICE TREATED WITH 250 MG/KG BUTYLGLYCOLYL BUTYL PHTHALATE DID NOT.
Ecotoxicity Values · 3건

LC50; Species: Oryzias latipes (Medaka, high-eyes); Conditions: freshwater, static, 10 °C; Concentration: 34000 ug/L for 24 or 48 hr

LC50; Species: Oryzias latipes (Medaka, high-eyes); Conditions: freshwater, static, 20 °C; Concentration: 17500 ug/L for 24 or 48 hr

LC50; Species: Oryzias latipes (Medaka, high-eyes); Conditions: freshwater, static, 30 °C; Concentration: 17500 ug/L for 24 or 48 hr

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1.5X10+4(SRC), determined from a structure estimation method(2), indicates that butyl glycolyl butyl phthalate is expected to be immobile in soil(SRC). Volatilization of butyl glycolyl butyl phthalate from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.1X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Butyl glycolyl butyl phthalate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.1X10-6 mm Hg(SRC), determined from a fragment constant method(4). Rates of 84.5 to >99% biodegradation in 24 hrs using a semi-continuous activated sludge test(5) suggests that biodegradation may be an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1.5X10+4(SRC), determined from a structure estimation method(2), indicates that butyl glycolyl butyl phthalate is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 2.1X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 300(SRC), from an estimated log Kow of 4.15(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is high(SRC). However, bioconcentration studies on compounds which are structurally similar suggest that bioconcentration may be lower than that indicated by the regression-derived equations due to the ability of aquatic organisms to readily metabolize this class of compounds(8). Hydrolysis is expected to be an important process(SRC) based on estimated hydrolysis half-lives of 11 and 1 days at pHs 7 and 8, respectively(9). A 95% biodegradation in 2 days using the river die-away test(10) suggests that biodegradation may be an important environmental fate process in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), butyl glycolyl butyl phthalate, which has an estimated vapor pressure of 7.1X10-6 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase butyl glycolyl butyl phthalate 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 40 hours(SRC), calculated from its rate constant of 9.7X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Particulate-phase butyl glycolyl butyl phthalate may be removed from the air by wet or dry deposition(SRC). Butyl glycolyl butyl phthalate does contain chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Ecotoxicity Excerpts · 1건

/AQUATIC SPECIES/ The study was conducted to determine the effects of treatment and seawater dilution of municipal wastewater on marine organisms. An experimental facility was built in southeast Florida that provided both unchlorinated and chlorinated effluent from three standard treatments: primary settling, chemical flocculation, and activated sludge secondary treatment. Exposure tests lasting longer than one month were conducted on the sheepshead minnow (Cyprinodon variegatus) and the pink shrimp (Penaeus duorarum), with each of these six effluent types at seawater dilution ratios of 30:1, 100:1, and 300:1. The shrimp showed a much more sensitive response than the minnow. Almost 100% mortality occurred for shrimp exposed to the unchlorinated 30:1 seawater dilutions of primary-settled wastewater, while mortality for the other two effluents were similar to controls. Mortality could not be attributed to any of the chemicals measured in the wastewater. For the 30:1 dilution experiments, chlorination usually resulted in much higher toxicity; increasing the dilution factor from 30:1 to 100:1 reduced the mortality observed (in both unchlorinated and chlorinated tests) essentially to control levels. Little bioaccumulation of metals or chlorinated organics in exposed specimens.

Effluent ConcentrationsButyl glycolyl butyl phthalate was identified in the fly ash from combined coal/refuse combustion(1).
EPA IRIS Information · 2건

Butylphthalyl butylglycolate (BPBG)

1 mg/kg-day

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of butyl glycolyl butyl phthalate can be estimated to be 1.5X10+4(SRC). According to a classification scheme(2), this estimated Koc value suggests that butyl glycolyl butyl phthalate is expected to be immobile in soil.

Atmospheric ConcentrationsSOURCE DOMINATED: Butyl glycolyl butyl phthalate was detected in the air at a Hamilton, Ontario, water works plant located adjacent to a municipal incinerator, at a concentration of 750 ng/cu m(1).
Human Toxicity Excerpts · 1건

/ALTERNATIVE and IN VITRO TESTS/ Comparative toxicity of phthalate esters to HeLa-S3 cells was studied by determining their effect on doubling time of the cells. The toxicity of the esters decreasing in order: diethyl phthalate, butylphthalyl butyl glycolate, di-iso-butyl phthalate, ethyl phthalyl ethyl glycolate, bis(2-ethylhexyl) phthalate, dimethyl isophthalate, dibutyl phthalate, methyl phthalyl ethyl glycolate, dimethyl phthalate, and dioctyl phthalate.

Artificial Pollution SourcesButyl glycolyl butyl phthalate's production and use as a plasticizer(1) may result in its release to the environment through various waste streams(SRC).

규제 정보

FDA Requirements · 2건

Butylphthalate butyl glycolate is an indirect food additive for use only as a component of adhesives.

Butylphthalyl butyl glycolate is classified as a plasticizer, when migrating from food-packaging material.

TSCA Requirements · 1건

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxyethyl butyl ester is included on this list. Effective date 10/04/82; Sunset date 1/13/86.

State Drinking Water Guidelines · 2건

(MN) MINNESOTA 7000 ug/L

(FL) FLORIDA 7,000

안전 데이터

tsca
TSCA listed
rtecs
TI0535000
HS 번호
29173490
risk_code
62-61-51
hazard_code
N-T
safety_code
61-53-45
기존화학 물질
KE-04360
유해 물질 데이터
85-70-1(Hazardous Substances Data)

IT IS COMPATIBLE WITH POLYVINYL CHLORIDE, POLYVINYL ACETATE, ETHYL CELLULOSE, & NITRILE RUBBER, & IS USED FOR MAKING A VARIETY OF PACKAGING FILMS, TO WHICH IT IMPARTS VERY GOOD STABILITY TO HEAT & LIGHT.

응용 분야

용도Butyl phthalyl butyl glycolate is used as a plasticizer for polyvinylchloride. It isusedformaking avarietyofpackaging films because it imparts very good stability to heat and light.

상·하류 제품 정보

상류 원료

Butyl 2-chloroacetate

공급사36 곳

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