3-Methylcyclohex-2-en-1-on

MCH · 3-methylcyclohex-2-en-1-one · 2-Cyclohexen-1-one, 3-methyl- · Seudenone · L6V BUTJ C1 · 3-methyl-2-cyclohexenone-1 · Methylcyclohexenone · 3-METHYL-2-CYCLOHEXENONE

https://huagongshe.com/de/chemical/14511

Molekülstruktur von 3-Methylcyclohex-2-en-1-on

Identifikatoren & physikalische Daten

CAS No.	1193-18-6
Summenformel	C7H10O
Durchschnittliche Molmasse	110,15 g/mol
Monoisotopische Masse	110,07316494 g/mol
SMILES	CC1=CC(=O)CCC1
InChIKey	IITQJMYAYSNIMI-UHFFFAOYSA-N
PubChem CID	14511
ChEMBL	CHEMBL3139347
ChEBI	CHEBI:88428
EC No.	214-769-7
DTXSID	DTXSID8035186
Lokaler Name	3-Methylcyclohex-2-en-1-on

Chemische & physikalische Eigenschaften

XLogP	0,8
Polarare Oberfläche (TPSA)	17,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	0
Schwere Atome	8
Formalladung	0
Komplexität	133
SpringerMaterials Properties	Chemical shift
Lebensmittelzusatzstoffe	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte	0.967-0.9720.971 g/mL at 25 °C(lit.)
Aromastoffe	EU Flavoring substances
Löslichkeit	miscible in waterMiscible at room temperature (in ethanol)insoluble
Siedepunkt	199-200 °C199-200 °C(lit.)
Schmelzpunkt	-21 °C-21°C
Brechungsindex	1.490-1.498n20/D 1.494(lit.)
Physical Description	LiquidClear liquidmedicinal, phenolic, mild cherry odour
FEMA	3360 \| 3-METHYL-2-CYCLOHEXEN-1-ONE
Flammpunkt	155 °F
Lagerbedingungen	Inert atmosphere,Room Temperature
Aggregatzustand	Liquid
Farbe	Clear very slightly yellow to brown
Wichte	0.971
Geruch	at 1.00 % in dipropylene glycol. nut caramel phenolic cherry
Geruchsart	nutty
Biologische Quelle	synthetic
JECFA Number	1107
BRN	1560601
Hauptanwendungen	flavors and fragrances
InChI	1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChIKey	IITQJMYAYSNIMI-UHFFFAOYSA-N
SMILES	CC1=CC(=O)CCC1
LogP (Verteilungskoeffizient)	1.04
CAS Datenbank	1193-18-6(CAS DataBase Reference)
NIST chemische Informationen	2-Cyclohexen-1-one, 3-methyl-(1193-18-6)
EPA chemische Informationen	3-Methyl-2-cyclohexen-1-one (1193-18-6)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 83.7% (236 of 282) of all reports.WarningH302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 282 reports by companies from 5 notifications to the ECHA C&L Inventory.
Regulatorische Informationen	Chemical: 2-Cyclohexen-1-one, 3-methyl-Regulation (EC) No 1334/2008 (amended)2-Cyclohexen-1-one, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Acute Tox. 4 (16.3%)
F	10
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
Zollcode	29142990
RTECS-Nr.	GW7340000
R-Sätze (R)	22-36-20/21/22
Gefahrensymbole	Xn
Sicherheitshinweise (S)	36/37/39-26-24/25
Lagerklasse	10 - Combustible liquids
Gefahrenklasse	Acute Tox. 4 Oral

Anwendungen & Verwendung

Beschreibung

May be prepared by acid hydrolysis and decarboxylation of the corresponding 4-carbetoxy derivative; by oxidation of 1-methylcyclohex-l-ene with chromium trioxide in acetic acid; by cyclization of 3-carbetoxy-6-chlorohept-5-en-2-one with sulfuric acid.

Occurrence

Reported found in oil of Mentha pulegium, cocoa, coffee, filbert, sweet corn, dried bonito, katsuobushi, wild rice and clam. Also produced by some animals in vivo

Verwenden

3-Methyl-2-cyclohexen-1-one was used in the synthesis of 19-nor-1α, 25-dihydroxyvitamin D(3) derivatives. It was also used in sex pheromone of the Douglas-fir beetle. Used in nut flavor.

Herstellung & Synthese

synthetische

By acid hydrolysis and decarboxylation of the corresponding 4-carbetoxy derivative; by oxidation of 1-methylcyclohex-1-ene with chromium trioxide in acetic acid; by cyclization of 3-carbetoxy-6-chlorohept-5-en-2-one with sulfuric acid.