Grundinformationen
- Standard-SMILES
CC1=CC(=O)CCC1- InChIKey
IITQJMYAYSNIMI-UHFFFAOYSA-N- Summenformel
- C7H10O
- Durchschnittliche Molmasse
- 110,15 g/mol
- Monoisotopische Masse
- 110,07316494
Überblick
3-Methyl-2-cyclohexen-1-one is a cyclic olefin.
Namen und Bezeichner
- Bevorzugter Name
- 3-Methyl-2-cyclohexen-1-one
- IUPAC
- 3-methylcyclohex-2-en-1-one
- Lokaler Name
- 3-Methylcyclohex-2-en-1-on
- Englischer Name
- 3-Methyl-2-cyclohexen-1-one
- Summenformel
- C7H10O
- Molmasse
- 110.15
Namen und Synonyme
3-METHYL-2-CYCLOHEXEN-1-ONE1193-18-63-Methylcyclohex-2-en-1-one3-Methyl-2-cyclohexenoneSeudenone2-Cyclohexen-1-one, 3-methyl-FEMA No. 3360DTXSID8035186NSC-43632786Y352V9XDTXCID6015186MCH CPD
Weitere Namen anzeigen
MCHL6V BUTJ C13-methyl-2-cyclohexenone-11-Methylcyclohexene-3-one3-methyl-cyclohex-2-enone
RefChem:94730214-769-7MethylcyclohexenoneMFCD000015813-Methyl-2-cyclohexene-1-oneghl.PD_Mitscher_leg0.6993-methyl-cyclohex-2-en-1-oneCaswell No. 561AB
Datenbank-Bezeichner
- CAS
1193-18-6- PubChem CID
- 14511
- DTXSID
DTXSID8035186- ChEMBL
CHEMBL3139347- ChEBI
CHEBI:88428- UNII
- 786Y352V9X
- EC Number
- 214-769-7
- Nikkaji
- J109.957D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 133
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.967-0.972
Flavoring AgentsEU Flavoring substances
Solubility
miscible in water
Miscible at room temperature (in ethanol)
Boiling Point199-200 °C
Melting Point-21 °C
Refractive Index1.490-1.498
Physical Description
Liquid
Clear liquid; medicinal, phenolic, mild cherry odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -21 °C · -21°C
- Siedepunkt
- 199 · 199-200 °C(lit.)
- Dichte
- 0.971 g/mL · 0.971 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.494(lit.)
- FEMA
- 3360 · 3360 | 3-METHYL-2-CYCLOHEXEN-1-ONE
- Flammpunkt
- 155 °F · 155 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Aggregatzustand
- Liquid
- Farbe
- Clear very slightly yellow to brown
- Wichte
- 0.971 · 0.971
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. nut caramel phenolic cherry
- Geruchsart
- nutty
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- insoluble
- JECFA Number
- 1107 · 1107
- BRN
- 1560601 · 1560601
- Major Application
- 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
- 1.04 · 1.04
- CAS Datenbank
- 1193 · 1193-18-6(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Cyclohexen-1-one, 3-methyl-(1193-18-6)
- EPA chemische Informationen
- 3 · 3-Methyl-2-cyclohexen-1-one (1193-18-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 83.7% (236 of 282) of all reports.
Warning
H302 (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.
Gefahrenhinweise
Regulatory Information
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 CategoriesAcute Tox. 4 (16.3%)
Sicherheitsdaten
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29142990
- RTECS-Nr.
- GW7340000
- risk_code
- 22-36-20/21/22
- hazard_code
- Xn
- safety_code
- 36/37/39-26-24/25
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Cyclohexen-1-one, 3-methyl-: ACTIVE
Anwendungen
BeschreibungMay 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.
OccurrenceReported 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
Verwenden3-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.
Darstellung
synthetischeBy 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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
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]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
宁夏信达昌科技有限公司13832371507
INTATRADE GmbH+49 3493/605464 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
南通萧畅医药贸易有限公司0513-82104991 18862997351 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
上海倍卓生物科技有限公司021-61119791,13386096464 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海馨远医药科技有限公司021-24206007 13764915196 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Changzhou Fullone Chemical Co., Ltd.+86-13328197671 +86-13861172460 · [email protected]
武汉贝乐叶生物医药科技有限公司18086118078 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
德信化学（山东）有限公司15853369661
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
Zugehörige Reaktionen
21
Verknüpfte Notizen
Wird geladen…