基本情報
- CAS
127-51-5- 標準SMILES
CC(=O)C(C)=CC1C(C)=CCCC1(C)C- InChIKey
JRJBVWJSTHECJK-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
See other relationships...
名称と識別子
- 優先名称
- 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-
- IUPAC
- 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
- 現地名
- α-iso-メチルイオノン
- 英語名
- alpha-iso-Methylionone
- 分子式
- C14H22O
- 分子量
- 206.32
名称と別名
127-51-53-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one3-BUTEN-2-ONE, 3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-DTXSID7027047MFCD00034582|A-Cetonealpha Isomethyl iononeSCHEMBL160941orb2940246orb3140253AKOS024319121SY057189
名称をさらに表示
α-iso-メチルイオノン3-メチル-4-(2,6,6-トリメチル-2-シクロヘキセニル)-3-ブテン-2-オンα-セトン4-(2,6,6-トリメチル-2-シクロヘキセニル)-3-メチル-3-ブテン-2-オン3-メチル-4-(2,6,6-トリメチル-2-シクロヘキセン-1-イル)-3-ブテン-2-オン4-(2,6,6-トリメチル-2-シクロヘキセン-1-イル)-3-メチル-3-ブテン-2-オンα-イソメチルイオノン3-メチル-4-(2,6,6-トリメチルシクロヘキス-2-エン-1-イル)ブト-3-エン-2-オンセトンΑ (TECH)セトンα (tech), 1000 µg/mL in Acetonitrile(E)-1-(1,5,5-トリメチルシクロヘキセン-6-イル)-2-メチル-1-ブテン-3-オンイソラルデイン(3E)-3-メチル-4-(2,6,6-トリメチルシクロヘキサ-2-エン-1-イル)ブタ-3-エン-2-オン(E)-3-メチル-4-(2,6,6-トリメチル-2-シクロヘキセン-1-イル)-3-ブテン-2-オンイソメチル-α-イオノンα-イソメチルヨノン
物性
構造計算による物性
- XLogP
- 3.3
- 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
- 2
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 318
実験および物理化学的性質
CosmeticsCosmetics ingredient -> Base; Conditioning/Emollient; Flavor; Fragrance; Moisturizing/Humectant; Other (Specify)
Fragrances
Fragrance Ingredient (alpha-iso-Methylionone) -> IFRA transparency List
Fragrance
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.925-0.934
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point238 °C
Refractive Index1.498-1.503
Physical Description
CBI; Liquid; Dry Powder; Liquid
clear, colourless to yellowish liquid
Collision Cross Section155.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7027047]
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
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H315: Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Buten-2-one, 3-methyl-4-(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)
alpha-Isomethylionone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ionones: Human health tier II assessment
Hazard Classes and Categories
Eye irritation - category 2A
Serious eye damage/eye irritation - Category 2B
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- hs_code
- 2914.23.0000
- risk_code
化学と産業
用途と製造
U.S. Production2023: 2,500,000 - <4,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household Products
Cosmetics product ingredient: 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (ALPHA-ISOMETHYL IONONE; Methyl ionones)
Information on 407 consumer products that contain alpha-Isomethyl ionone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-: ACTIVE
応用分野
説明α-Isomethylionone has a fine violet and orris-like odor. This substance may be synthesized by condensation of citral with methyl ethyl ketone controlling the ratio between the n- and iso-forms; the methyl pseudo-ionone obtained is then subjected to ring closure, using strong alkali and high temperature (thus favoring the formation of the normal α- and β-methylionones) or with quaternary ammonium base (thus favoring the formation of wo-forms); See also monographs of α- and β-ionone and methyl α-, β-, and γ-ionones.
調製方法
製造方法By condensation of citral with methyl ethyl ketone controlling the ratio between the n- and iso-forms; the methyl pseudoionone obtained is then subjected to ring closure, using strong alkali and high temperature (thus favoring the formation of iso-forms); See also monographs of α-, β-, and γ-ionones.
関連反応
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化合物ノート
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