1,3-사이클로헥산디온

1,3-Cyclohexanedione

HCID 10434CAS 504-02-9
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
O=C1CCCC(=O)C1
InChIKey
HJSLFCCWAKVHIW-UHFFFAOYSA-N
분자식
C6H8O2
평균 분자량
112.13 g/mol
단동위원소 질량
112.0524295

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-6UK3D2BXJTDTXSID1044433NSC-57477DTXCID9024433CHEBI:17766RefChem:72549
이름 더 보기
1,3-사이클로헥산디온1,3-시클로헥산디온CHDTECO-013NSC 57477ohexanedioneDihydroresorcin
207-980-01,3-Cyclohexandione1,3 Cyclohexanedione1,3-CyclohexanoneMFCD00001585UNII-6UK3D2BXJT1,3-Benzenediol, dihydro-cyclohexan- 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

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Physical Description · 2건

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.

화학적 성질

pale yellow to beige powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 4건

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)

Status: Active Update: 14-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13587

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

wgk
3
tsca
TSCA listed
rtecs
GV0350000
HS 번호
29142900
safety_code
24/25
기존화학 물질
KE-09178

화학 및 산업

용도 및 제조

U.S. Production2023: 550,000 - <1,000,000 lb
Industry UsesIntermediate
General Manufacturing Information · 2건

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

1,3-Cyclohexanedione: ACTIVE

응용 분야 · 2건

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

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
邹平铭远进出口贸易有限公司18364991597

추가 설명

정의ChEBI: 1,3-Cyclohexanedione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a beta-diketone and a cyclohexanedione.

관련 반응

501건
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