1,3-Cyclohexanedione
Grundinformationen
- CAS
1246820-51-8- Standard-SMILES
O=C1CCCC(=O)C1- InChIKey
HJSLFCCWAKVHIW-UHFFFAOYSA-N- Summenformel
- C6H8O2
- Durchschnittliche Molmasse
- 112,13 g/mol
Überblick
Cyclohexane-1,3-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a cyclohexanedione and a beta-diketone.
Namen und Bezeichner
- Bevorzugter Name
- 1,3-Cyclohexanedione
- IUPAC
- cyclohexane-1,3-dione
- Englischer Name
- 1,3-Cyclohexanedione-13C6
- Summenformel
- C6H8O2
- Molmasse
- 112.12652
Namen und Synonyme
1,3-Cyclohexanedione504-02-9CYCLOHEXANE-1,3-DIONEDihydroresorcinolHydroresorcinolResorcinol, dihydro-6UK3D2BXJTDTXSID1044433NSC-57477DTXCID9024433CHEBI:17766RefChem:72549
Weitere Namen anzeigen
NSC 57477-13C6Hydroresorcinol-13C6Dihydroresorcinol-13C61,3-Dioxocyclohexane-13C61,3-Cyclohexanedione-13C6Dihydro-1,3-benzenediol-13C6
207-980-01,3-Cyclohexandione1,3 Cyclohexanedione1,3-CyclohexanoneMFCD00001585UNII-6UK3D2BXJT1,3-Benzenediol, dihydro-cyclohexan- 1,3-dione
Datenbank-Bezeichner
- CAS
1246820-51-8- ChEMBL
CHEMBL363919- ChEBI
CHEBI:17766- UNII
- 6UK3D2BXJT
- EC Number
- 207-980-0
- Nikkaji
- J6.214F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 34,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 112
Experimentelle und physikochemische Eigenschaften
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]
Physikochemische Eigenschaften
- Löslichkeit
- Chloroform, Dichloromethane, Ethyl Acetate, Methanol
- Aggregatzustand
- Solid
- Farbe
- Off-White
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
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)
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%)
Toxikologische Informationen
Chemie und Industrie
Verwendung und Herstellung
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
Anwendungen
VerwendenLabelled Nitisinone intermediate.
Anbieter9 Anbieter
济南百隆化学有限公司[email protected] · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司
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