기본 정보
- CAS
80584-91-4- 표준 SMILES
O=C(O)CCCCCNc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1- InChIKey
BKKWPPMEXIXECW-UHFFFAOYSA-N- 분자식
- C21H36N6O6
- 평균 분자량
- 468.5 g/mol
- 단동위원소 질량
- 468.26963289
개요
See other relationships...
이름 및 식별자
- 우선 이름
- Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris-
- IUPAC
- 6-[[4,6-bis(5-carboxypentylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
- 현지명
- 6,6',6"-(1,3,5-트리아진-2,4,6-트리일트리이미노)트리스헥사노익 산
- 영어명
- 2,4,6-Tri-(6-aminocaproic acid)-1,3,5-triazine
- 분자식
- C21H36N6O6
- 분자량
- 468.55
이름 및 동의어
Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris-6,6',6''-(1,3,5-Triazine-2,4,6-triyltriimino)trihexanoic acidEINECS 279-505-5EC 279-505-5RefChem:787387279-505-580584-91-46,6',6''-((1,3,5-Triazine-2,4,6-triyl)tris(azanediyl))trihexanoic acid2,4,6-Tri-(6-aminocaproic acid)-1,3,5-triazine6-[[4,6-bis(5-carboxypentylamino)-1,3,5-triazin-2-yl]amino]hexanoic acidIrgacor L 190Corrosion inhibitor ABC 730
이름 더 보기
6,6',6"-(1,3,5-트리아진-2,4,6-트리일트리이미노)트리스헥사노익산6,6',6"-(1,3,5-트리아진-2,4,6-트리일트리이미노)트리스헥사노익산(6,6',6"-(1,3,5-...2,4,6-트라이-(6-아미노카프로산)-1,3,5-트리아진Tribasic Carboxylic AcidSCHEMBL19ternary acidlrgacor L190tribasic acidCorrosion Inhibitor Tribasic Acid
Belcor 5906,6',6''-((1,3,5-Triazine-2,4,6-triyl)-tris(azanediyl))trihexanoic acid6,6',6''-(1,3,5-Triazin-2,4,6-triyltriimino)trihexansaure6,6',6''-(1,3,5-Triazine-2,4,6-triyltriazanediyl)trihexanoic acidC21H36N6O6BT2FC8YU85SCHEMBL284282SCHEMBL3633443
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 187 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 21
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 479
실험 및 물리화학적 성질
Physical DescriptionLarge Crystals; Other Solid; Liquid
물리화학적 성질
- 녹는점
- 186 · 186-188 °C(Solv: acetic acid (64-19-7))
- 끓는 점
- 773.8 · 773.8±70.0 °C(Predicted)
- 밀도
- 1.305 · 1.305
- 증기압
- 0 Pa · 0Pa at 20℃
- 산도 계수 (pKa)
- 4.43 · 4.43±0.10(Predicted)
- 수용성
- 1.3 mg/L · 1.3mg/L at 25℃
- InChIKey
- BKKWPPMEXIXECW-UHFFFAOYSA-N
- SMILES
- N1=C(NCCCCCC(O)=O)N=C(NCCCCCC(O)=O)N=C1NCCCCCC(O)=O
- LogP
- 0.94 at · 0.94 at 20℃
- EPA
- 6 · Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris- (80584-91-4)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (613 of 613) of all reports.
Not Classified
Aggregated GHS information provided per 613 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris-
Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris- 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.
REACH registered substance: 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)trihexanoic acid (EC: 279-505-5)
Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- tsca
- TSCA listed
- 기존화학 물질
- KE-34005
화학 및 산업
용도 및 제조
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesViscosity modifiers
Industry UsesLubricating agent
General Manufacturing Information
Fabricated Metal Product Manufacturing
Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris-: ACTIVE
응용 분야
용도1,3,5-Triazine-2,4,6-triaminocaproic acid, is of interest in fields such as agrochemicals, pharmaceuticals, and polymer chemistry due to its ability to form hydrogen bonds and participate in various chemical reactions. Its unique structure allows for potential applications in drug delivery systems and as a ligand in coordination chemistry.
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