기본 정보
- 표준 SMILES
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS- InChIKey
JOBBTVPTPXRUBP-UHFFFAOYSA-N- 분자식
- C17H28O8S4
- 평균 분자량
- 488.7 g/mol
- 단동위원소 질량
- 488.06670186
개요
structure in first source
이름 및 식별자
- 우선 이름
- Pentaerythritol tetra(3-mercaptopropionate)
- IUPAC
- [3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
- 현지명
- 펜타시약 테트라(3-메캅토프로피온염)
- 영어명
- Pentaerythritol Tetra(3-mercaptopropionate)
- 분자식
- C17H28O8S4
- 분자량
- 488.66
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
7575-23-7- PubChem CID
- 82056
- DTXSID
DTXSID1044728- ChEMBL
CHEMBL3183062- UNII
- 6M5413VH6N
- EC Number
- 231-472-8
- Nikkaji
- J39.159J
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 20
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 436
실험 및 물리화학적 성질
물리화학적 성질
- 끓는 점
- 275 °C1 · 275 °C1 mm Hg(lit.)
- 밀도
- 1.28 g/mL · 1.28 g/mL at 25 °C(lit.)
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 20 · n20/D 1.531(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C, stored under nitrogen
- 용해도
- Practically insoluble in water
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 8.99 · 8.99±0.10(Predicted)
- 색상
- 무색 내지 거의 무색
- Specific Gravity
- 1.28 · 1.28
- 수용성
- 3.69 mg/L · 3.69mg/L at 20℃
- BRN
- 2312625 · 2312625
- 화장품 원료 기능
- 필름 형성제
- InChI
- 1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2
- InChIKey
- JOBBTVPTPXRUBP-UHFFFAOYSA-N
- SMILES
- SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
- LogP
- 2.8 at · 2.8 at 30℃
- EPA
- 3 · Propanoic acid, 3-mercapto-, 2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester (7575-23-7)
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (94.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P308+P316, P319, P321, P330, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 292 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 3-mercapto-, 2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester
Propanoic acid, 3-mercapto-, 1,1'-[2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-mercapto-, 1,1'-[2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] 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: 11-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10120
Propanoic acid, 3-mercapto-, 2,2-bis(3-mercapto-1-oxopropoxy)methyl-1,3-propanediyl 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.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- HS 번호
- 2930.90.9250
- risk_code
- 36/37/38-50/53-43-22
- hazard_code
- Xi,N,Xn
- safety_code
- 26-36-61-60-36/37
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- KE-23104
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Sens. 1
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing Information
Plastics Product Manufacturing
Propanoic acid, 3-mercapto-, 1,1'-[2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester: ACTIVE
응용 분야
개요Pentaerythritol Tetra(3-mercaptopropionate), also known as pentaerythritol tetra-3-mercaptopropionate, pentaerythritol tetra (3-mercaptopropionate) (PETMP), colorless liquids, water-insoluble, and widely used as intermediates for organic synthesis, modifiers in polymerization reactions such as UV coatings, inks, adhesives, etc., crosslinking agents, acidic ion exchange catalysts, low-temperature curing agents, etc. At present, the main production mode is catalytic esterification of pentaerythritol and mercaptopropionic acid. The catalysts used are mostly methanesulfonic acid, p-toluenesulfonic acid, and the like, and the synthesized product has a tetraester content of less than 70%.
용도Pentaerythritol Tetra(3-mercaptopropionate) can be used for additives for hair treatments.
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