3,3,5-Trimethylcyclohexan-1-on
3,3,5-Trimethylcyclohexanone
Grundinformationen
- CAS
873-94-9- Standard-SMILES
CC1CC(=O)CC(C)(C)C1- InChIKey
POSWICCRDBKBMH-UHFFFAOYSA-N- Summenformel
- C9H16O
- Durchschnittliche Molmasse
- 140,22 g/mol
- Monoisotopische Masse
- 140,12011513
Überblick
structure in first source
Namen und Bezeichner
- Bevorzugter Name
- 3,3,5-Trimethylcyclohexanone
- IUPAC
- 3,3,5-trimethylcyclohexan-1-one
- Lokaler Name
- 3,3,5-Trimethylcyclohexan-1-on
- Englischer Name
- 3,3,5-Trimethylcyclohexanone
- Summenformel
- C9H16O
- Molmasse
- 140.22
Namen und Synonyme
3,3,5-TRIMETHYLCYCLOHEXANONE873-94-93,3,5-Trimethylcyclohexan-1-oneDihydroisophoroneCyclohexanone, 3,3,5-trimethyl-QXG9U7N202DTXSID5044996J68.885ADTXCID3024996RefChem:90755212-855-9Trimethylcyclohexanone
Weitere Namen anzeigen
3,5,5-Triethylcyclohexanone3,3,5-trimethyl-cyclohexanon3,3,5-trimethyi-cyclohexanone3,3,5-Trimethylcyclohexan-1-on3,3,5-Trimethyl-1-cyclohexanone
Dihydro-isophoroneEINECS 212-855-9UNII-QXG9U7N202MFCD000194663,5,5-TrimethylcyclohexanoneAI3-33978EC 212-855-93,5,5-trimethyl cyclohexanone
Datenbank-Bezeichner
- CAS
873-94-9- PubChem CID
- 13398
- DTXSID
DTXSID5044996- ChEMBL
CHEMBL3186483- UNII
- QXG9U7N202
- EC Number
- 212-855-9
- Nikkaji
- J68.885A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 147
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Flavoring AgentsEU Flavoring substances
Physical Description
Liquid
Clear colorless liquid; [Acros Organics MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- -10 °C · -10 °C (lit.)
- Siedepunkt
- 188 · 188-192 °C (lit.)
- Dichte
- 0.887 g/mL · 0.887 g/mL at 25 °C (lit.)
- Dampfdruck
- 60 · 60-133.36Pa at 20-30.99℃
- Brechungsindex
- 20 · n20/D 1.445(lit.)
- Flammpunkt
- 150 °F · 150 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 30 g/l · 30g/l
- Aggregatzustand
- clear liquid
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
Warning
H319 (10.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P317, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1502 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Cyclohexanone, 3,3,5-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanone, 3,3,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanone, 3,3,5-trimethyl- 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: 13-11-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5246
3,3,5-Trimethylcyclohexanone: 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 Summary
Causes somnolence in inhalation lethal-concentration studies of rats; Causes changes in lung and liver weights in 4-week intermittent inhalation studies of rats; [RTECS] An irritant; Inhalation of high concentrations may cause CNS depression and asphyxiation; [Acros Organics MSDS] See Cyclohexanone.
Hazard Classes and Categories
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Cyclohexanone, 3,3,5-trimethyl-: ACTIVE
Anwendungen
Verwenden3,3,5-Trimethylcyclohexanone is used as a raw material for chemical syntheses e,g. monomer for specialty polycarbonate (Apec®); peroxides used as polymerization initiator. It is also used in coatings and paints to provide improved leveling, gloss and surface finish.
Darstellung
synthetische3,3,5-Trimethylcyclohexanone is produced by catalytic hydrogenation of iso-Phorone.
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