3,3,5-Trimethylcyclohexan-1-on

3,3,5-trimethylcyclohexan-1-one · Cyclohexanone, 3,3,5-trimethyl- · DIHYDROISOPHORONE · 3,5,5-Triethylcyclohexanone · 3,3,5-trimethyl-cyclohexanon · 3,3,5-TRIMETHYLCYCLOHEXANONE · 3,5,5-TRIMETHYL CYCLOHEXANONE · 3,3,5-trimethyi-cyclohexanone

https://huagongshe.com/de/chemical/13398

Molekülstruktur von 3,3,5-Trimethylcyclohexan-1-on

Identifikatoren & physikalische Daten

CAS No.	873-94-9
Summenformel	C9H16O
Durchschnittliche Molmasse	140,22 g/mol
Monoisotopische Masse	140,12011513 g/mol
SMILES	CC1CC(=O)CC(C)(C)C1
InChIKey	POSWICCRDBKBMH-UHFFFAOYSA-N
PubChem CID	13398
ChEMBL	CHEMBL3186483
EC No.	212-855-9
DTXSID	DTXSID5044996
Lokaler Name	3,3,5-Trimethylcyclohexan-1-on

Chemische & physikalische Eigenschaften

XLogP	2,2
Polarare Oberfläche (TPSA)	17,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	0
Schwere Atome	10
Formalladung	0
Komplexität	147
Stoffklassen	Other Classes -> Aliphatic Ketones, Other
Aromastoffe	EU Flavoring substances
Physical Description	LiquidClear colorless liquid[Acros Organics MSDS]
Schmelzpunkt	-10 °C (lit.)
Siedepunkt	188-192 °C (lit.)
Dichte	0.887 g/mL at 25 °C (lit.)
Dampfdruck	60-133.36Pa at 20-30.99℃
Brechungsindex	n20/D 1.445(lit.)
Flammpunkt	150 °F
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	30g/l13 g/L (20 ºC)
Aggregatzustand	clear liquid
Farbe	Colorless to Almost colorless
Wichte	0.889
Explosionsgrenze	1.1%(V)
BRN	507452
InChI	1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
InChIKey	POSWICCRDBKBMH-UHFFFAOYSA-N
SMILES	CC1CC(=O)CC(C)(C)C1
LogP (Verteilungskoeffizient)	2.2-2.6 at 25℃
CAS Datenbank	873-94-9(CAS DataBase Reference)
NIST chemische Informationen	Cyclohexanone, 3,3,5-trimethyl-(873-94-9)
EPA chemische Informationen	Cyclohexanone, 3,3,5-trimethyl- (873-94-9)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH319 (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.
Regulatorische Informationen	Chemical: Cyclohexanone, 3,3,5-trimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com.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/52463,3,5-Trimethylcyclohexanone: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Gefahrenübersicht	Causes somnolence in inhalation lethal-concentration studies of ratsCauses changes in lung and liver weights in 4-week intermittent inhalation studies of rats[RTECS] An irritantInhalation of high concentrations may cause CNS depression and asphyxiation[Acros Organics MSDS] See Cyclohexanone.
Hazard Classes and Categories	Eye Irrit. 2A (10.6%)
Unerwünschte Wirkungen	Neurotoxin - Acute solvent syndrome
Toxicity Data	LC50 (rat) = 14,200 mg/m3
Wassergefährdungsklasse (WGK)	1
TSCA-Inventar-Status	TSCA listed

Anwendungen & Verwendung

Verwenden

3,3,5-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.

Herstellung & Synthese

synthetische

3,3,5-Trimethylcyclohexanone is produced by catalytic hydrogenation of iso-Phorone.