기본 정보
- CAS
127-51-5- 표준 SMILES
CC(=O)C(C)=CC1C(C)=CCCC1(C)C- InChIKey
JRJBVWJSTHECJK-UHFFFAOYSA-N- 분자식
- C14H22O
- 평균 분자량
- 206.32 g/mol
- 단동위원소 질량
- 206.16706532
개요
See other relationships...
이름 및 식별자
- 우선 이름
- 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
- 현지명
- 3-메틸-4-(2,6,6-트라이메틸-2-사이클로헥센-1-일)-3-뷰텐-2-온
- 영어명
- alpha-iso-Methylionone
- 분자식
- C14H22O
- 분자량
- 206.32
이름 및 동의어
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
이름 더 보기
3-메틸-4-(2,6,6-트라이메틸-2-사이클로헥센-1-일)-3-뷰텐-2-온메틸아이오논알파-아이소메틸아이오논ISORALDEINEMETHYL IONONE GAMMA3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONEIsonaline 70α-Isomethylionone3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-onα-CetoneIsonalineFEMA 27143-METHYL-4-(2,6,6-TRIMETHYLCYCLOHEX-2-ENYL)BUT-3-EN-2-ONE
DB-062592NS00079527F9800474-(2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylbut-3-en-2-one
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 318
실험 및 물리화학적 성질
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]
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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)
유해성 정보
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
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- HS 번호
- 2914.23.0000
- risk_code
화학 및 산업
용도 및 제조
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
응용 분야
개요α-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.
제조 방법
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.
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