1,3-사이클로헥산디온
1,3-Cyclohexanedione
기본 정보
- CAS
504-02-9- 표준 SMILES
O=C1CCCC(=O)C1- InChIKey
HJSLFCCWAKVHIW-UHFFFAOYSA-N- 분자식
- C6H8O2
- 평균 분자량
- 112.13 g/mol
- 단동위원소 질량
- 112.05242949
개요
Cyclohexane-1,3-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a cyclohexanedione and a beta-diketone.
이름 및 식별자
- 우선 이름
- 1,3-Cyclohexanedione
- IUPAC
- cyclohexane-1,3-dione
- 현지명
- 1,3-사이클로헥산디온
- 영어명
- 1,3-Cyclohexanedione
- 분자식
- C6H8O2
- 분자량
- 112.13
이름 및 동의어
1,3-Cyclohexanedione504-02-9CYCLOHEXANE-1,3-DIONEDihydroresorcinolHydroresorcinolResorcinol, dihydro-DTXSID10444336UK3D2BXJTNSC-57477DTXCID9024433CHEBI:17766RefChem:72549
이름 더 보기
1,3-사이클로헥산디온1,3-시클로헥산디온CHDTECO-013NSC 57477ohexanedioneDihydroresorcin
207-980-01,3-Cyclohexandione1,3 Cyclohexanedione1,3-Cyclohexanone1,3-Benzenediol, dihydro-cyclohMFCD00001585cyclohexan- 1,3-dione
데이터베이스 식별자
- CAS
504-02-9- PubChem CID
- 10434
- DTXSID
DTXSID1044433- ChEMBL
CHEMBL363919- ChEBI
CHEBI:17766- UNII
- 6UK3D2BXJT
- EC Number
- 207-980-0
- Nikkaji
- J6.214F
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 112
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Physical Description
Dry Powder
Solid; [Merck Index] Light brown powder; [Alfa Aesar MSDS]
Collision Cross Section122.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1044433]
물리화학적 성질
- 녹는점
- 101 · 101-105 °C (lit.)
- 끓는 점
- 170.05 °C · 170.05°C (rough estimate)
- 밀도
- 1 · 1,1 g/cm3
- 증기압
- 0.018 Pa · 0.018Pa at 25℃
- 굴절률
- 1.4576 · 1.4576 (estimate)
- 저장 조건
- 2 °C · Store at +2°C to +8°C.
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 5.26 · 5.26(at 25℃)
- 색상
- 연한 노란색~베이지색
- 수용성
- 녹는
- Merck
- 14 · 14,3178
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 0.6% (1 of 168) of reports.
Danger
H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 168 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: 1,3-Cyclohexanedione
1,3-Cyclohexanedione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Cyclohexanedione 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)
REACH registered substance: Cyclohexane-1,3-dione (EC: 207-980-0)
1,3-Cyclohexanedione: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryMay cause irritation; Oral LD50 (rat) = 1,600-2,500 mg/kg; Harmful by ingestion; [Alfa Aesar MSDS] See Cyclohexanone.
Hazard Classes and CategoriesAcute Tox. 4 (98.2%)
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
안전 데이터
화학 및 산업
용도 및 제조
U.S. Production2023: 550,000 - <1,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
1,3-Cyclohexanedione: ACTIVE
응용 분야
용도1,3-Cyclohexanedione is used in organic synthesis and pharmaceutical intermediates. It is the intermediate of herbicides sulcotrione and nitrosulfonone. It is also nitisinone intermediate.
용도1,3-Cyclohexanedione can be used as a building block in the synthesis of:9-substituted 1,8-dioxo-xanthenes by reacting with unactivated aldehydes via aldol condensation/ Michael addition reaction.[(1,2,3-triazol-4-yl)methoxy-phenyl]-2H-indazolo[2,1-b]phthalazine-trione derivatives by treating with phthalhydrazide, aromatic propargyloxy aldehydes, and azides via a four-component condensation reaction.It can be also used to prepare 2-substituted adducts, which are important intermediates for the synthesis of -enaminones , polyhydroquinoline derivatives , 1,8-dioxo-dodecahydroxanthenes , spirocyclopentanols , oxathioles , and triquinanes.
상·하류 제품 정보
상류 원료
하류 제품
관련 반응
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