基本情報
- CAS
127-42-4- 標準SMILES
CCC(=O)C=CC1C(C)=CCCC1(C)C- InChIKey
VPKMGDRERYMTJX-UHFFFAOYSA-N- 分子式
- C14H22O
- 平均分子量
- 206.32 g/mol
- 単同位体質量
- 206.16706532
概要
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1-penten-3-one is a clear, colorless to yellow liquid with a woody, violet odor. (NTP, 1992)
名称と識別子
- 優先名称
- 5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-one
- IUPAC
- 1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
- 現地名
- (E)-1-[(R)-2,6,6-トリメチル-2-シクロヘキセン-1-イル]-1-ペンテン-3-オン
- 英語名
- FEMA 2597
- 分子式
- C14H22O
- 分子量
- 206.32
名称と別名
7779-30-8DTXSID60262401-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-oneDTXCID206240RefChem:913092231-926-51-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-oneMethyl-alpha-iononeMETHYL IONANE GAMMA1-METHYL-ALPHA-IONONE5-(2,6,6-trimethylcyclohex-2-en-1-yl)-pent-4-en-3-one
名称をさらに表示
メチルヨノン(E)-1-[(R)-2,6,6-トリメチル-2-シクロヘキセン-1-イル]-1-ペンテン-3-オンα-n-メチルヨノンメチルイオノンIRONE ALPHAALPHA-METHYL IONONEFEMA 2711METHYL IONONE ALPHAIRONALMethyl-α-iononeFEMA 2597METHYLIRIDONL-MethyliononeALPHA-CENTRONE
Methylionone (mixture of a- and b-, predominantly a-n-isomer)1-Penten-3-one, 1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (1E)-127-42-4SCHEMBL115151CHEMBL4569846AKOS024332472NS00079526
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 3
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 294
実験および物理化学的性質
Fragrances
Fragrance Ingredient (1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one) -> IFRA transparency List
Fragrance Ingredient (Methyl-alpha-ionone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.93 at 77 °F (NTP, 1992) - Less dense than water; will float
0.921-0.930
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 68 °F (NTP, 1992)
(in ethanol)
Flash Pointgreater than 200 °F (NTP, 1992)
Boiling Point
291 °F at 16 mmHg (NTP, 1992)
238 °C
Vapor Densitygreater than 1 (NTP, 1992) (Relative to Air)
Refractive Index1.498-1.503
Physical Description
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1-penten-3-one is a clear, colorless to yellow liquid with a woody, violet odor. (NTP, 1992)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
H411 (> 99.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1496 reports by companies from 10 notifications to the ECHA C&L Inventory.
This chemical does not meet GHS hazard criteria for 13.1% (38 of 289) of reports.
Warning
H315 (40.1%): Causes skin irritation [Warning Skin corrosion/irritation]
危険有害性情報
Regulatory Information
Chemical: 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, [R-(E)]-
Chemical: 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- 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)
[R-(E)]-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety Information
IMAP assessments - Ionones: Human health tier II assessment
IMAP assessments - Ionones: Human health tier II assessment
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health Hazards
化学と産業
用途と製造
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household Products
Information on 28 consumer products that contain Alpha-Methyl-Alpha-Ionone in the following categories is provided:
Information on 26 consumer products that contain 1-Trimethyl-2-Cyclohexenyl-1-Penten-3-One in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1-Penten-3-one, 1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (1E)-: ACTIVE
1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-: ACTIVE
応用分野
説明Methyl-α-ionone has an odor similar to α-ionone but lighter and more rounded with a pleasant, fruity, and sweet nuance. May be prepared by condensation of citral with methyl ethyl ketone (see methyl y-ionone or α-iso-methylionone).Pectic enzymes are indispensable for making high-density fruit juice concentrates or purees. Enzyme depectinization is required for apple juice concentrate of about 72° Brix, which is made on a large scale, as otherwise a gel would result rather than the desired liquid concentrate. Pectic enzymes are useful in treating orange, grape and prune pulps prior to vacuum puff drying.
調製方法
製造方法By condensation of citral with methyl ethyl ketone (see methyl γ-ionone or α-iso-methylionone)
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