기본 정보
- 표준 SMILES
Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O- InChIKey
QSRJVOOOWGXUDY-UHFFFAOYSA-N- 분자식
- C34H50O8
- 평균 분자량
- 586.8 g/mol
- 단동위원소 질량
- 586.35056856
이름 및 식별자
- 우선 이름
- Antioxidant 245
- IUPAC
- 2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
- 현지명
- 트리에틸렌 글리콜 비스(3-(3-터트-뷰틸-4-하이드록시-5-메틸페닐) 프로피온산염)
- 영어명
- Antioxidant 245
- 분자식
- C34H50O8
- 분자량
- 586.77
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
36443-68-2- PubChem CID
- 91620
- DTXSID
DTXSID0044236- ChEMBL
CHEMBL3187604- UNII
- R24A2HOY7J
- EC Number
- 253-039-2
- Nikkaji
- J40.647C
물성
구조 계산 물성
- XLogP
- 6.9
- 극성 표면적
- 112 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 734
실험 및 물리화학적 성질
Polymers
Plastics -> Antioxidants
Plastics -> PUR; PVC (soft); ABS; PVC (rigid); PMMA; PA; (E)PS
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
물리화학적 성질
- 녹는점
- 79 · 79-81oC
- 끓는 점
- 602.88 °C · 602.88°C (rough estimate)
- 밀도
- 1.0397 · 1.0397 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 인화점
- 150 °C · >150 °C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 11.44 · 11.44±0.25(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 수용성
- 104 μg/L · 104μg/L at 23℃
- 화장품 원료 기능
- 항산화제
- InChIKey
- QSRJVOOOWGXUDY-UHFFFAOYSA-N
- SMILES
- C(C1C=C(C)C(O)=C(C(C)(C)C)C=1)CC(=O)OCCOCCOCCOC(=O)CCC1C=C(C)C(O)=C(C(C)(C)C)C=1
- LogP
- 4.7 at · 4.7 at 23℃
- EPA
- 3 · Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester (36443-68-2)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 22.7% (138 of 607) of reports.
Warning
H410 (42.5%): Very toxic to aquatic life with long lasting effects [Warning 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 607 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl)ester
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,1'-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,1'-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 26-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13215
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- tsca
- TSCA listed
- risk_code
- 52/53
- safety_code
- 61
- 기존화학 물질
- KE-11388
화학 및 산업
용도 및 제조
Use Classification
Plastics -> Antioxidants
Plastics -> Polymer Type -> PUR; PVC (soft); ABS; PVC (rigid); PMMA; PA; (E)PS
General Manufacturing Information
Paint and Coating Manufacturing
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,1'-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] ester: ACTIVE
응용 분야
용도Triethylene Glycol Bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate is used as a polymer antioxidant stabilizer in adhesives and polymers for food contact. Generally functions as an antioxidant in the chemistry of plastics.
상·하류 제품 정보
상류 원료
공급사50 곳
관련 반응
연결된 노트
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